2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C29H36F2N8O4S — CID 67200692

IUPAC2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESC[C@@H](N)C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C
InChIInChI=1S/C29H36F2N8O4S/c1-17(32)27(40)33-24-14-20(38-9-7-37(4)8-10-38)5-6-22(24)28(41)34-26-23-15-39(16-29(2,3)25(23)35-36-26)44(42,43)21-12-18(30)11-19(31)13-21/h5-6,11-14,17H,7-10,15-16,32H2,1-4H3,(H,33,40)(H2,34,35,36,41)/t17-/m1/s1
InChIKeyDMFVJXBEPRMZFB-QGZVFWFLSA-N
MW630.72 g/mol
LogP2.46
Rot. Bonds7

About 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67200692) has the molecular formula C29H36F2N8O4S and a molecular weight of 630.72 g/mol. Its IUPAC name is 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID67200692
Molecular FormulaC29H36F2N8O4S
Molecular Weight630.72 g/mol
Exact Mass630.25
IUPAC Name2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESC[C@@H](N)C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C
InChIInChI=1S/C29H36F2N8O4S/c1-17(32)27(40)33-24-14-20(38-9-7-37(4)8-10-38)5-6-22(24)28(41)34-26-23-15-39(16-29(2,3)25(23)35-36-26)44(42,43)21-12-18(30)11-19(31)13-21/h5-6,11-14,17H,7-10,15-16,32H2,1-4H3,(H,33,40)(H2,34,35,36,41)/t17-/m1/s1
InChIKeyDMFVJXBEPRMZFB-QGZVFWFLSA-N
XLogP2.46
TPSA156.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68985303
N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 67202961
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide
CID 67493431
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]morpholine-4-carboxamide
CID 67201836
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 67202632
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 67201894
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide
CID 67493516
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-morpholin-4-ylbenzene-1,2-dicarboxamide
CID 67493787
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CID 67203408
N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 67202300
2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67203428
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665788

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67200692) is 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is C[C@@H](N)C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C.
What is the InChIKey of 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is DMFVJXBEPRMZFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H36F2N8O4S/c1-17(32)27(40)33-24-14-20(38-9-7-37(4)8-10-38)5-6-22(24)28(41)34-26-23-15-39(16-29(2,3)25(23)35-36-26)44(42,43)21-12-18(30)11-19(31)13-21/h5-6,11-14,17H,7-10,15-16,32H2,1-4H3,(H,33,40)(H2,34,35,36,41)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 630.72 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67200692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).