(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide

C31H31N9O2 — CID 170672807

IUPAC(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)[C@@H]5CCNC5)cccc4C3=O)cccc12
InChIInChI=1S/C31H31N9O2/c1-17-13-34-31(36-26-12-18(2)39(3)38-26)37-27(17)22-15-33-28-20(22)6-5-9-25(28)40-16-23-21(30(40)42)7-4-8-24(23)35-29(41)19-10-11-32-14-19/h4-9,12-13,15,19,32-33H,10-11,14,16H2,1-3H3,(H,35,41)(H,34,36,37,38)/t19-/m1/s1
InChIKeyGEWOSCAYMAVQPE-LJQANCHMSA-N
MW561.65 g/mol
LogP4.43
Rot. Bonds6

About (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide

(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 170672807) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide
PubChem CID170672807
Molecular FormulaC31H31N9O2
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Name(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)[C@@H]5CCNC5)cccc4C3=O)cccc12
InChIInChI=1S/C31H31N9O2/c1-17-13-34-31(36-26-12-18(2)39(3)38-26)37-27(17)22-15-33-28-20(22)6-5-9-25(28)40-16-23-21(30(40)42)7-4-8-24(23)35-29(41)19-10-11-32-14-19/h4-9,12-13,15,19,32-33H,10-11,14,16H2,1-3H3,(H,35,41)(H,34,36,37,38)/t19-/m1/s1
InChIKeyGEWOSCAYMAVQPE-LJQANCHMSA-N
XLogP4.43
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide (CID 170672807) is (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)[C@@H]5CCNC5)cccc4C3=O)cccc12.
What is the InChIKey of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is GEWOSCAYMAVQPE-LJQANCHMSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-17-13-34-31(36-26-12-18(2)39(3)38-26)37-27(17)22-15-33-28-20(22)6-5-9-25(28)40-16-23-21(30(40)42)7-4-8-24(23)35-29(41)19-10-11-32-14-19/h4-9,12-13,15,19,32-33H,10-11,14,16H2,1-3H3,(H,35,41)(H,34,36,37,38)/t19-/m1/s1.
What are the key properties of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide?
(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170672807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).