(2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H58F2N12O6S — CID 155148488

IUPAC(2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)COCCOCCNC(=O)CCNc2nccc(-c3cn(CC(F)F)nc3-c3cnc4[nH]ccc4c3)n2)C(C)(C)C)cc1
InChIInChI=1S/C48H58F2N12O6S/c1-29(31-8-10-32(11-9-31)42-30(2)56-28-69-42)57-45(65)37-7-6-19-62(37)46(66)43(48(3,4)5)59-40(64)27-68-22-21-67-20-18-51-39(63)14-17-54-47-53-16-13-36(58-47)35-25-61(26-38(49)50)60-41(35)34-23-33-12-15-52-44(33)55-24-34/h8-13,15-16,23-25,28-29,37-38,43H,6-7,14,17-22,26-27H2,1-5H3,(H,51,63)(H,52,55)(H,57,65)(H,59,64)(H,53,54,58)/t29-,37-,43-/m0/s1
InChIKeyLEYNPANUKDNORX-QWSSMIDASA-N
MW969.13 g/mol
LogP5.93
Rot. Bonds22

About (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155148488) has the molecular formula C48H58F2N12O6S and a molecular weight of 969.13 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155148488
Molecular FormulaC48H58F2N12O6S
Molecular Weight969.13 g/mol
Exact Mass968.43
IUPAC Name(2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)COCCOCCNC(=O)CCNc2nccc(-c3cn(CC(F)F)nc3-c3cnc4[nH]ccc4c3)n2)C(C)(C)C)cc1
InChIInChI=1S/C48H58F2N12O6S/c1-29(31-8-10-32(11-9-31)42-30(2)56-28-69-42)57-45(65)37-7-6-19-62(37)46(66)43(48(3,4)5)59-40(64)27-68-22-21-67-20-18-51-39(63)14-17-54-47-53-16-13-36(58-47)35-25-61(26-38(49)50)60-41(35)34-23-33-12-15-52-44(33)55-24-34/h8-13,15-16,23-25,28-29,37-38,43H,6-7,14,17-22,26-27H2,1-5H3,(H,51,63)(H,52,55)(H,57,65)(H,59,64)(H,53,54,58)/t29-,37-,43-/m0/s1
InChIKeyLEYNPANUKDNORX-QWSSMIDASA-N
XLogP5.93
TPSA223.27 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.13
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155148488) is (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)COCCOCCNC(=O)CCNc2nccc(-c3cn(CC(F)F)nc3-c3cnc4[nH]ccc4c3)n2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LEYNPANUKDNORX-QWSSMIDASA-N. The full InChI is InChI=1S/C48H58F2N12O6S/c1-29(31-8-10-32(11-9-31)42-30(2)56-28-69-42)57-45(65)37-7-6-19-62(37)46(66)43(48(3,4)5)59-40(64)27-68-22-21-67-20-18-51-39(63)14-17-54-47-53-16-13-36(58-47)35-25-61(26-38(49)50)60-41(35)34-23-33-12-15-52-44(33)55-24-34/h8-13,15-16,23-25,28-29,37-38,43H,6-7,14,17-22,26-27H2,1-5H3,(H,51,63)(H,52,55)(H,57,65)(H,59,64)(H,53,54,58)/t29-,37-,43-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 969.13 g/mol, XLogP of 5.93, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[2-[2-[2-[3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155148488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).