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

C27H32FN9O2 — CID 167088849

IUPAC(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4[C@@H]4CCN(C)C4)cccc23)n1
InChIInChI=1S/C27H32FN9O2/c1-35-10-8-17(14-35)37-13-16(28)11-23(37)25(38)31-21-6-4-5-18-19(12-30-24(18)21)20-7-9-29-27(32-20)33-22-15-36(2)34-26(22)39-3/h4-7,9,12,15-17,23,30H,8,10-11,13-14H2,1-3H3,(H,31,38)(H,29,32,33)/t16-,17+,23+/m0/s1
InChIKeyMDDCFXBVSPHUAV-YGKZAACZSA-N
MW533.61 g/mol
LogP3.17
Rot. Bonds7

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

(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 167088849) has the molecular formula C27H32FN9O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID167088849
Molecular FormulaC27H32FN9O2
Molecular Weight533.61 g/mol
Exact Mass533.27
IUPAC Name(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4[C@@H]4CCN(C)C4)cccc23)n1
InChIInChI=1S/C27H32FN9O2/c1-35-10-8-17(14-35)37-13-16(28)11-23(37)25(38)31-21-6-4-5-18-19(12-30-24(18)21)20-7-9-29-27(32-20)33-22-15-36(2)34-26(22)39-3/h4-7,9,12,15-17,23,30H,8,10-11,13-14H2,1-3H3,(H,31,38)(H,29,32,33)/t16-,17+,23+/m0/s1
InChIKeyMDDCFXBVSPHUAV-YGKZAACZSA-N
XLogP3.17
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-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,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 167088849) is (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4[C@@H]4CCN(C)C4)cccc23)n1.
What is the InChIKey of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is MDDCFXBVSPHUAV-YGKZAACZSA-N. The full InChI is InChI=1S/C27H32FN9O2/c1-35-10-8-17(14-35)37-13-16(28)11-23(37)25(38)31-21-6-4-5-18-19(12-30-24(18)21)20-7-9-29-27(32-20)33-22-15-36(2)34-26(22)39-3/h4-7,9,12,15-17,23,30H,8,10-11,13-14H2,1-3H3,(H,31,38)(H,29,32,33)/t16-,17+,23+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).