N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C46H54F4N12O3 — CID 170087231

IUPACN-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(C(F)F)n1)C(C1CC1)C1CC1Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)nc1C(F)F
InChIInChI=1S/C46H54F4N12O3/c1-5-62-31(16-17-52-62)44(63)57-41(46(65)56-33-14-12-27(39(54-33)42(47)48)34-20(2)58-59-21(34)3)37(25-10-11-25)29-18-26(29)19-30-35(22(4)60-61-30)28-13-15-32(53-40(28)43(49)50)55-45(64)38(51)36(23-6-7-23)24-8-9-24/h12-17,23-26,29,36-38,41-43H,5-11,18-19,51H2,1-4H3,(H,57,63)(H,58,59)(H,60,61)(H,53,55,64)(H,54,56,65)/t26?,29?,37?,38-,41-/m0/s1
InChIKeyGJSGKEAAGQXWIQ-NLYCWFTESA-N
MW899.01 g/mol
LogP7.62
Rot. Bonds19

About N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170087231) has the molecular formula C46H54F4N12O3 and a molecular weight of 899.01 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID170087231
Molecular FormulaC46H54F4N12O3
Molecular Weight899.01 g/mol
Exact Mass898.44
IUPAC NameN-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(C(F)F)n1)C(C1CC1)C1CC1Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)nc1C(F)F
InChIInChI=1S/C46H54F4N12O3/c1-5-62-31(16-17-52-62)44(63)57-41(46(65)56-33-14-12-27(39(54-33)42(47)48)34-20(2)58-59-21(34)3)37(25-10-11-25)29-18-26(29)19-30-35(22(4)60-61-30)28-13-15-32(53-40(28)43(49)50)55-45(64)38(51)36(23-6-7-23)24-8-9-24/h12-17,23-26,29,36-38,41-43H,5-11,18-19,51H2,1-4H3,(H,57,63)(H,58,59)(H,60,61)(H,53,55,64)(H,54,56,65)/t26?,29?,37?,38-,41-/m0/s1
InChIKeyGJSGKEAAGQXWIQ-NLYCWFTESA-N
XLogP7.62
TPSA214.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.01
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1,1-dicyclopropyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide
CID 168869093
2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide
CID 175433081
N-[(2S)-1,1-dicyclopropyl-3-[[5-(3,5-dimethyltriazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168868995
N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide
CID 175433353
N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide
CID 175433127
N-[1,1-dicyclopropyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methoxy-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166888772
N-[(2S)-1,1-dicyclopropyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxy-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166888775
N-[(2S)-1-[[6-chloro-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 166889128
N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 175433048
N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 163478630
N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide
CID 166889080
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide
CID 156779255

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 170087231) is N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(C(F)F)n1)C(C1CC1)C1CC1Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)nc1C(F)F.
What is the InChIKey of N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is GJSGKEAAGQXWIQ-NLYCWFTESA-N. The full InChI is InChI=1S/C46H54F4N12O3/c1-5-62-31(16-17-52-62)44(63)57-41(46(65)56-33-14-12-27(39(54-33)42(47)48)34-20(2)58-59-21(34)3)37(25-10-11-25)29-18-26(29)19-30-35(22(4)60-61-30)28-13-15-32(53-40(28)43(49)50)55-45(64)38(51)36(23-6-7-23)24-8-9-24/h12-17,23-26,29,36-38,41-43H,5-11,18-19,51H2,1-4H3,(H,57,63)(H,58,59)(H,60,61)(H,53,55,64)(H,54,56,65)/t26?,29?,37?,38-,41-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 899.01 g/mol, XLogP of 7.62, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[[4-[6-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-2-(difluoromethyl)-3-pyridinyl]-5-methyl-1H-pyrazol-3-yl]methyl]cyclopropyl]-1-cyclopropyl-3-[[6-(difluoromethyl)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170087231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).