(2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C29H31ClF4N6O3S — CID 143879235

IUPAC(2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCCNc1cc(Cl)nc2ccnn12
InChIInChI=1S/C29H31ClF4N6O3S/c1-28(2,31)17-22(27(41)36-15-14-35-25-16-23(30)39-24-12-13-37-40(24)25)38-26(29(32,33)34)20-6-4-18(5-7-20)19-8-10-21(11-9-19)44(3,42)43/h4-13,16,22,26,35,38H,14-15,17H2,1-3H3,(H,36,41)/t22-,26-/m0/s1
InChIKeyUCHCBDWYNIWGSB-NVQXNPDNSA-N
MW655.12 g/mol
LogP5.38
Rot. Bonds12

About (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 143879235) has the molecular formula C29H31ClF4N6O3S and a molecular weight of 655.12 g/mol. Its IUPAC name is (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID143879235
Molecular FormulaC29H31ClF4N6O3S
Molecular Weight655.12 g/mol
Exact Mass654.18
IUPAC Name(2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCCNc1cc(Cl)nc2ccnn12
InChIInChI=1S/C29H31ClF4N6O3S/c1-28(2,31)17-22(27(41)36-15-14-35-25-16-23(30)39-24-12-13-37-40(24)25)38-26(29(32,33)34)20-6-4-18(5-7-20)19-8-10-21(11-9-19)44(3,42)43/h4-13,16,22,26,35,38H,14-15,17H2,1-3H3,(H,36,41)/t22-,26-/m0/s1
InChIKeyUCHCBDWYNIWGSB-NVQXNPDNSA-N
XLogP5.38
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.12
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

4-Ethyl-1-{3-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperazin-2-one
CID 49838774
1-{3-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-4-methyl-piperazin-2-one
CID 59612385
1-methyl-4-(4-methylsulfonylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 118740472
N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 89304441
4-[[4-[2-(4-Methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one
CID 70929476
CID 89023525
CID 89023525
6-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55498299

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 143879235) is (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCCNc1cc(Cl)nc2ccnn12.
What is the InChIKey of (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is UCHCBDWYNIWGSB-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H31ClF4N6O3S/c1-28(2,31)17-22(27(41)36-15-14-35-25-16-23(30)39-24-12-13-37-40(24)25)38-26(29(32,33)34)20-6-4-18(5-7-20)19-8-10-21(11-9-19)44(3,42)43/h4-13,16,22,26,35,38H,14-15,17H2,1-3H3,(H,36,41)/t22-,26-/m0/s1.
What are the key properties of (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 655.12 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 143879235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).