(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H27FN6O2S — CID 90430395

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C27H27FN6O2S/c28-22-13-17(23-5-6-24(37-23)27(36)33-9-10-34-21(15-33)7-8-30-34)2-1-16(22)11-20(14-29)32-26(35)25-18-3-4-19(12-18)31-25/h1-2,5-8,13,18-20,25,31H,3-4,9-12,15H2,(H,32,35)/t18-,19+,20-,25-/m0/s1
InChIKeyDRMBHMUJYOWYMG-ZDQHKECQSA-N
MW518.62 g/mol
LogP3.10
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430395) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430395
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C27H27FN6O2S/c28-22-13-17(23-5-6-24(37-23)27(36)33-9-10-34-21(15-33)7-8-30-34)2-1-16(22)11-20(14-29)32-26(35)25-18-3-4-19(12-18)31-25/h1-2,5-8,13,18-20,25,31H,3-4,9-12,15H2,(H,32,35)/t18-,19+,20-,25-/m0/s1
InChIKeyDRMBHMUJYOWYMG-ZDQHKECQSA-N
XLogP3.10
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-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 (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430395) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is DRMBHMUJYOWYMG-ZDQHKECQSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c28-22-13-17(23-5-6-24(37-23)27(36)33-9-10-34-21(15-33)7-8-30-34)2-1-16(22)11-20(14-29)32-26(35)25-18-3-4-19(12-18)31-25/h1-2,5-8,13,18-20,25,31H,3-4,9-12,15H2,(H,32,35)/t18-,19+,20-,25-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).