(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H20ClFN8O — CID 118014343

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(-c3cnc(Cl)nc3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H20ClFN8O/c23-22-26-9-14(10-27-22)19-11-32(31-30-19)17-4-2-12(18(24)7-17)5-16(8-25)29-21(33)20-13-1-3-15(6-13)28-20/h2,4,7,9-11,13,15-16,20,28H,1,3,5-6H2,(H,29,33)/t13-,15+,16-,20-/m0/s1
InChIKeyYWMCAGDCQNAHPC-YEOLMYPVSA-N
MW466.91 g/mol
LogP2.21
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118014343) has the molecular formula C22H20ClFN8O and a molecular weight of 466.91 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118014343
Molecular FormulaC22H20ClFN8O
Molecular Weight466.91 g/mol
Exact Mass466.14
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(-c3cnc(Cl)nc3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H20ClFN8O/c23-22-26-9-14(10-27-22)19-11-32(31-30-19)17-4-2-12(18(24)7-17)5-16(8-25)29-21(33)20-13-1-3-15(6-13)28-20/h2,4,7,9-11,13,15-16,20,28H,1,3,5-6H2,(H,29,33)/t13-,15+,16-,20-/m0/s1
InChIKeyYWMCAGDCQNAHPC-YEOLMYPVSA-N
XLogP2.21
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118014343) is (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(-c3cnc(Cl)nc3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YWMCAGDCQNAHPC-YEOLMYPVSA-N. The full InChI is InChI=1S/C22H20ClFN8O/c23-22-26-9-14(10-27-22)19-11-32(31-30-19)17-4-2-12(18(24)7-17)5-16(8-25)29-21(33)20-13-1-3-15(6-13)28-20/h2,4,7,9-11,13,15-16,20,28H,1,3,5-6H2,(H,29,33)/t13-,15+,16-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 466.91 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118014343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).