5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide

C50H57F3N10O6S — CID 154585682

IUPAC5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(CCCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccc(F)cc5F)cc4)c(C(N)=O)c3N)C2)CC1
InChIInChI=1S/C50H57F3N10O6S/c1-29(56-2)48(67)58-44(50(68)62-23-4-7-39(62)49-57-38(28-70-49)45(65)32-9-13-33(51)14-10-32)31-19-24-60(25-20-31)21-5-8-41(64)61-22-3-6-35(27-61)63-46(54)42(47(55)66)43(59-63)30-11-16-36(17-12-30)69-40-18-15-34(52)26-37(40)53/h9-18,26,28-29,31,35,39,44,56H,3-8,19-25,27,54H2,1-2H3,(H2,55,66)(H,58,67)/t29-,35+,39-,44-/m0/s1
InChIKeyAAKFJWJWMSEXFZ-MKGGXPFMSA-N
MW983.13 g/mol
LogP6.24
Rot. Bonds17

About 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 154585682) has the molecular formula C50H57F3N10O6S and a molecular weight of 983.13 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID154585682
Molecular FormulaC50H57F3N10O6S
Molecular Weight983.13 g/mol
Exact Mass982.41
IUPAC Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(CCCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccc(F)cc5F)cc4)c(C(N)=O)c3N)C2)CC1
InChIInChI=1S/C50H57F3N10O6S/c1-29(56-2)48(67)58-44(50(68)62-23-4-7-39(62)49-57-38(28-70-49)45(65)32-9-13-33(51)14-10-32)31-19-24-60(25-20-31)21-5-8-41(64)61-22-3-6-35(27-61)63-46(54)42(47(55)66)43(59-63)30-11-16-36(17-12-30)69-40-18-15-34(52)26-37(40)53/h9-18,26,28-29,31,35,39,44,56H,3-8,19-25,27,54H2,1-2H3,(H2,55,66)(H,58,67)/t29-,35+,39-,44-/m0/s1
InChIKeyAAKFJWJWMSEXFZ-MKGGXPFMSA-N
XLogP6.24
TPSA211.11 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 154585682) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(CCCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccc(F)cc5F)cc4)c(C(N)=O)c3N)C2)CC1.
What is the InChIKey of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is AAKFJWJWMSEXFZ-MKGGXPFMSA-N. The full InChI is InChI=1S/C50H57F3N10O6S/c1-29(56-2)48(67)58-44(50(68)62-23-4-7-39(62)49-57-38(28-70-49)45(65)32-9-13-33(51)14-10-32)31-19-24-60(25-20-31)21-5-8-41(64)61-22-3-6-35(27-61)63-46(54)42(47(55)66)43(59-63)30-11-16-36(17-12-30)69-40-18-15-34(52)26-37(40)53/h9-18,26,28-29,31,35,39,44,56H,3-8,19-25,27,54H2,1-2H3,(H2,55,66)(H,58,67)/t29-,35+,39-,44-/m0/s1.
What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 983.13 g/mol, XLogP of 6.24, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[4-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]butanoyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 154585682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).