(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C27H30BrF3N6O4 — CID 167521235

IUPAC(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@@H](OC1(C)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCCC2[C@H]1C(=O)NC(C#N)c1cnn2cccc(Br)c12
InChIInChI=1S/C27H30BrF3N6O4/c1-14(41-26(2)8-9-26)20(35-25(40)27(29,30)31)24(39)36-13-15-5-3-6-16(15)22(36)23(38)34-19(11-32)17-12-33-37-10-4-7-18(28)21(17)37/h4,7,10,12,14-16,19-20,22H,3,5-6,8-9,13H2,1-2H3,(H,34,38)(H,35,40)/t14-,15+,16?,19?,20+,22+/m1/s1
InChIKeyVSOXJXBVACFNAK-USTYNEISSA-N
MW639.47 g/mol
LogP3.41
Rot. Bonds8

About (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167521235) has the molecular formula C27H30BrF3N6O4 and a molecular weight of 639.47 g/mol. Its IUPAC name is (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID167521235
Molecular FormulaC27H30BrF3N6O4
Molecular Weight639.47 g/mol
Exact Mass638.15
IUPAC Name(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC[C@@H](OC1(C)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCCC2[C@H]1C(=O)NC(C#N)c1cnn2cccc(Br)c12
InChIInChI=1S/C27H30BrF3N6O4/c1-14(41-26(2)8-9-26)20(35-25(40)27(29,30)31)24(39)36-13-15-5-3-6-16(15)22(36)23(38)34-19(11-32)17-12-33-37-10-4-7-18(28)21(17)37/h4,7,10,12,14-16,19-20,22H,3,5-6,8-9,13H2,1-2H3,(H,34,38)(H,35,40)/t14-,15+,16?,19?,20+,22+/m1/s1
InChIKeyVSOXJXBVACFNAK-USTYNEISSA-N
XLogP3.41
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-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 (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167521235) is (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C[C@@H](OC1(C)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCCC2[C@H]1C(=O)NC(C#N)c1cnn2cccc(Br)c12.
What is the InChIKey of (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is VSOXJXBVACFNAK-USTYNEISSA-N. The full InChI is InChI=1S/C27H30BrF3N6O4/c1-14(41-26(2)8-9-26)20(35-25(40)27(29,30)31)24(39)36-13-15-5-3-6-16(15)22(36)23(38)34-19(11-32)17-12-33-37-10-4-7-18(28)21(17)37/h4,7,10,12,14-16,19-20,22H,3,5-6,8-9,13H2,1-2H3,(H,34,38)(H,35,40)/t14-,15+,16?,19?,20+,22+/m1/s1.
What are the key properties of (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 639.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167521235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).