5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H28F3N7O2 — CID 166633838

IUPAC5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCCNC3)nc12
InChIInChI=1S/C24H28F3N7O2/c25-24(26,27)19-13-17(33-9-11-36-12-10-33)4-5-20(19)31-23(35)18-15-29-34-8-6-21(32-22(18)34)30-16-3-1-2-7-28-14-16/h4-6,8,13,15-16,28H,1-3,7,9-12,14H2,(H,30,32)(H,31,35)/t16-/m1/s1
InChIKeyDXAYHHVILRBZIR-MRXNPFEDSA-N
MW503.53 g/mol
LogP3.39
Rot. Bonds5

About 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166633838) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166633838
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCCNC3)nc12
InChIInChI=1S/C24H28F3N7O2/c25-24(26,27)19-13-17(33-9-11-36-12-10-33)4-5-20(19)31-23(35)18-15-29-34-8-6-21(32-22(18)34)30-16-3-1-2-7-28-14-16/h4-6,8,13,15-16,28H,1-3,7,9-12,14H2,(H,30,32)(H,31,35)/t16-/m1/s1
InChIKeyDXAYHHVILRBZIR-MRXNPFEDSA-N
XLogP3.39
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166633838) is 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCCNC3)nc12.
What is the InChIKey of 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DXAYHHVILRBZIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c25-24(26,27)19-13-17(33-9-11-36-12-10-33)4-5-20(19)31-23(35)18-15-29-34-8-6-21(32-22(18)34)30-16-3-1-2-7-28-14-16/h4-6,8,13,15-16,28H,1-3,7,9-12,14H2,(H,30,32)(H,31,35)/t16-/m1/s1.
What are the key properties of 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-azepan-3-yl]amino]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166633838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).