(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H24N8O2 — CID 89472145

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cn1
InChIInChI=1S/C23H24N8O2/c1-33-23-25-11-16(12-26-23)20-13-31(30-29-20)19-6-2-14(3-7-19)8-18(10-24)28-22(32)21-15-4-5-17(9-15)27-21/h2-3,6-7,11-13,15,17-18,21,27H,4-5,8-9H2,1H3,(H,28,32)/t15-,17+,18-,21-/m0/s1
InChIKeyRBRLAMQINSERHU-DKXUYOFUSA-N
MW444.50 g/mol
LogP1.42
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472145) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472145
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cn1
InChIInChI=1S/C23H24N8O2/c1-33-23-25-11-16(12-26-23)20-13-31(30-29-20)19-6-2-14(3-7-19)8-18(10-24)28-22(32)21-15-4-5-17(9-15)27-21/h2-3,6-7,11-13,15,17-18,21,27H,4-5,8-9H2,1H3,(H,28,32)/t15-,17+,18-,21-/m0/s1
InChIKeyRBRLAMQINSERHU-DKXUYOFUSA-N
XLogP1.42
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-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)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472145) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is RBRLAMQINSERHU-DKXUYOFUSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-33-23-25-11-16(12-26-23)20-13-31(30-29-20)19-6-2-14(3-7-19)8-18(10-24)28-22(32)21-15-4-5-17(9-15)27-21/h2-3,6-7,11-13,15,17-18,21,27H,4-5,8-9H2,1H3,(H,28,32)/t15-,17+,18-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).