(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide

C27H30F2N8O3 — CID 170545396

IUPAC(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4[C@H]4CCOC4)cccc23)n1
InChIInChI=1S/C27H30F2N8O3/c1-15-10-31-26(33-20-12-36(2)35-25(20)39-3)34-22(15)18-11-30-23-17(18)5-4-6-19(23)32-24(38)21-9-27(28,29)14-37(21)16-7-8-40-13-16/h4-6,10-12,16,21,30H,7-9,13-14H2,1-3H3,(H,32,38)(H,31,33,34)/t16-,21+/m0/s1
InChIKeyUOIJCKCMXOESCE-HRAATJIYSA-N
MW552.59 g/mol
LogP3.86
Rot. Bonds7

About (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide

(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 170545396) has the molecular formula C27H30F2N8O3 and a molecular weight of 552.59 g/mol. Its IUPAC name is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID170545396
Molecular FormulaC27H30F2N8O3
Molecular Weight552.59 g/mol
Exact Mass552.24
IUPAC Name(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4[C@H]4CCOC4)cccc23)n1
InChIInChI=1S/C27H30F2N8O3/c1-15-10-31-26(33-20-12-36(2)35-25(20)39-3)34-22(15)18-11-30-23-17(18)5-4-6-19(23)32-24(38)21-9-27(28,29)14-37(21)16-7-8-40-13-16/h4-6,10-12,16,21,30H,7-9,13-14H2,1-3H3,(H,32,38)(H,31,33,34)/t16-,21+/m0/s1
InChIKeyUOIJCKCMXOESCE-HRAATJIYSA-N
XLogP3.86
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide (CID 170545396) is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4[C@H]4CCOC4)cccc23)n1.
What is the InChIKey of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is UOIJCKCMXOESCE-HRAATJIYSA-N. The full InChI is InChI=1S/C27H30F2N8O3/c1-15-10-31-26(33-20-12-36(2)35-25(20)39-3)34-22(15)18-11-30-23-17(18)5-4-6-19(23)32-24(38)21-9-27(28,29)14-37(21)16-7-8-40-13-16/h4-6,10-12,16,21,30H,7-9,13-14H2,1-3H3,(H,32,38)(H,31,33,34)/t16-,21+/m0/s1.
What are the key properties of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 552.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).