(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C30H27F2N5O3 — CID 15958176

IUPAC(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3F)cnc12
InChIInChI=1S/C30H27F2N5O3/c31-19-10-11-21(24(32)13-19)22-15-34-28-23(16-35-37(28)27(22)17-6-2-1-3-7-17)29(38)36-26(30(39)40)12-18-14-33-25-9-5-4-8-20(18)25/h4-5,8-11,13-17,26,33H,1-3,6-7,12H2,(H,36,38)(H,39,40)/t26-/m0/s1
InChIKeyDQVQNWTXVHMAFW-SANMLTNESA-N
MW543.57 g/mol
LogP5.63
Rot. Bonds7

About (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 15958176) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID15958176
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3F)cnc12
InChIInChI=1S/C30H27F2N5O3/c31-19-10-11-21(24(32)13-19)22-15-34-28-23(16-35-37(28)27(22)17-6-2-1-3-7-17)29(38)36-26(30(39)40)12-18-14-33-25-9-5-4-8-20(18)25/h4-5,8-11,13-17,26,33H,1-3,6-7,12H2,(H,36,38)(H,39,40)/t26-/m0/s1
InChIKeyDQVQNWTXVHMAFW-SANMLTNESA-N
XLogP5.63
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 15958176) is (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3F)cnc12.
What is the InChIKey of (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DQVQNWTXVHMAFW-SANMLTNESA-N. The full InChI is InChI=1S/C30H27F2N5O3/c31-19-10-11-21(24(32)13-19)22-15-34-28-23(16-35-37(28)27(22)17-6-2-1-3-7-17)29(38)36-26(30(39)40)12-18-14-33-25-9-5-4-8-20(18)25/h4-5,8-11,13-17,26,33H,1-3,6-7,12H2,(H,36,38)(H,39,40)/t26-/m0/s1.
What are the key properties of (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 543.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15958176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).