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

C27H31F2N9O2 — CID 167088841

IUPAC4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C4CC(F)(F)CN4[C@H]4CCN(C)C4)cccc23)n1
InChIInChI=1S/C27H31F2N9O2/c1-36-10-8-16(13-36)38-15-27(28,29)11-22(38)24(39)32-20-6-4-5-17-18(12-31-23(17)20)19-7-9-30-26(33-19)34-21-14-37(2)35-25(21)40-3/h4-7,9,12,14,16,22,31H,8,10-11,13,15H2,1-3H3,(H,32,39)(H,30,33,34)/t16-,22?/m0/s1
InChIKeyLCVYYTRBBFPZQS-CISYCMJJSA-N
MW551.60 g/mol
LogP3.46
Rot. Bonds7

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

4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 167088841) has the molecular formula C27H31F2N9O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID167088841
Molecular FormulaC27H31F2N9O2
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C4CC(F)(F)CN4[C@H]4CCN(C)C4)cccc23)n1
InChIInChI=1S/C27H31F2N9O2/c1-36-10-8-16(13-36)38-15-27(28,29)11-22(38)24(39)32-20-6-4-5-17-18(12-31-23(17)20)19-7-9-30-26(33-19)34-21-14-37(2)35-25(21)40-3/h4-7,9,12,14,16,22,31H,8,10-11,13,15H2,1-3H3,(H,32,39)(H,30,33,34)/t16-,22?/m0/s1
InChIKeyLCVYYTRBBFPZQS-CISYCMJJSA-N
XLogP3.46
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 167088841) is 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C4CC(F)(F)CN4[C@H]4CCN(C)C4)cccc23)n1.
What is the InChIKey of 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is LCVYYTRBBFPZQS-CISYCMJJSA-N. The full InChI is InChI=1S/C27H31F2N9O2/c1-36-10-8-16(13-36)38-15-27(28,29)11-22(38)24(39)32-20-6-4-5-17-18(12-31-23(17)20)19-7-9-30-26(33-19)34-21-14-37(2)35-25(21)40-3/h4-7,9,12,14,16,22,31H,8,10-11,13,15H2,1-3H3,(H,32,39)(H,30,33,34)/t16-,22?/m0/s1.
What are the key properties of 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide?
4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).