N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide

C33H38FN11O2 — CID 170673231

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCCCC5)n4)C3)cccc12
InChIInChI=1S/C33H38FN11O2/c1-20-15-36-32(39-27-14-21(2)43(3)42-27)40-29(20)24-16-35-30-23(24)8-7-9-26(30)38-28(46)19-44-13-10-22(18-44)47-33-37-17-25(34)31(41-33)45-11-5-4-6-12-45/h7-9,14-17,22,35H,4-6,10-13,18-19H2,1-3H3,(H,38,46)(H,36,39,40,42)/t22-/m0/s1
InChIKeyLCPCKKYAJGQRJH-QFIPXVFZSA-N
MW639.74 g/mol
LogP4.73
Rot. Bonds9

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170673231) has the molecular formula C33H38FN11O2 and a molecular weight of 639.74 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170673231
Molecular FormulaC33H38FN11O2
Molecular Weight639.74 g/mol
Exact Mass639.32
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCCCC5)n4)C3)cccc12
InChIInChI=1S/C33H38FN11O2/c1-20-15-36-32(39-27-14-21(2)43(3)42-27)40-29(20)24-16-35-30-23(24)8-7-9-26(30)38-28(46)19-44-13-10-22(18-44)47-33-37-17-25(34)31(41-33)45-11-5-4-6-12-45/h7-9,14-17,22,35H,4-6,10-13,18-19H2,1-3H3,(H,38,46)(H,36,39,40,42)/t22-/m0/s1
InChIKeyLCPCKKYAJGQRJH-QFIPXVFZSA-N
XLogP4.73
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (CID 170673231) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCCCC5)n4)C3)cccc12.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is LCPCKKYAJGQRJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H38FN11O2/c1-20-15-36-32(39-27-14-21(2)43(3)42-27)40-29(20)24-16-35-30-23(24)8-7-9-26(30)38-28(46)19-44-13-10-22(18-44)47-33-37-17-25(34)31(41-33)45-11-5-4-6-12-45/h7-9,14-17,22,35H,4-6,10-13,18-19H2,1-3H3,(H,38,46)(H,36,39,40,42)/t22-/m0/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 639.74 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).