(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

C28H33F2N9O2 — CID 167088812

IUPAC(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4C4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C28H33F2N9O2/c1-37-11-8-17(9-12-37)39-16-28(29,30)13-23(39)25(40)33-21-6-4-5-18-19(14-32-24(18)21)20-7-10-31-27(34-20)35-22-15-38(2)36-26(22)41-3/h4-7,10,14-15,17,23,32H,8-9,11-13,16H2,1-3H3,(H,33,40)(H,31,34,35)/t23-/m1/s1
InChIKeyCSGFYZHJOIPQEC-HSZRJFAPSA-N
MW565.63 g/mol
LogP3.85
Rot. Bonds7

About (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 167088812) has the molecular formula C28H33F2N9O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID167088812
Molecular FormulaC28H33F2N9O2
Molecular Weight565.63 g/mol
Exact Mass565.27
IUPAC Name(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4C4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C28H33F2N9O2/c1-37-11-8-17(9-12-37)39-16-28(29,30)13-23(39)25(40)33-21-6-4-5-18-19(14-32-24(18)21)20-7-10-31-27(34-20)35-22-15-38(2)36-26(22)41-3/h4-7,10,14-15,17,23,32H,8-9,11-13,16H2,1-3H3,(H,33,40)(H,31,34,35)/t23-/m1/s1
InChIKeyCSGFYZHJOIPQEC-HSZRJFAPSA-N
XLogP3.85
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 167088812) is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4C4CCN(C)CC4)cccc23)n1.
What is the InChIKey of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is CSGFYZHJOIPQEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33F2N9O2/c1-37-11-8-17(9-12-37)39-16-28(29,30)13-23(39)25(40)33-21-6-4-5-18-19(14-32-24(18)21)20-7-10-31-27(34-20)35-22-15-38(2)36-26(22)41-3/h4-7,10,14-15,17,23,32H,8-9,11-13,16H2,1-3H3,(H,33,40)(H,31,34,35)/t23-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 3.85, 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]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).