(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H28FN5O2 — CID 90430561

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cnn(CC3CCOC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H28FN5O2/c25-22-9-16(19-11-27-30(13-19)12-15-5-6-32-14-15)1-2-17(22)7-21(10-26)29-24(31)23-18-3-4-20(8-18)28-23/h1-2,9,11,13,15,18,20-21,23,28H,3-8,12,14H2,(H,29,31)/t15?,18-,20+,21-,23-/m0/s1
InChIKeyCWXBPKJABGXNSH-ZDOHZWEYSA-N
MW437.52 g/mol
LogP2.42
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430561) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430561
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cnn(CC3CCOC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H28FN5O2/c25-22-9-16(19-11-27-30(13-19)12-15-5-6-32-14-15)1-2-17(22)7-21(10-26)29-24(31)23-18-3-4-20(8-18)28-23/h1-2,9,11,13,15,18,20-21,23,28H,3-8,12,14H2,(H,29,31)/t15?,18-,20+,21-,23-/m0/s1
InChIKeyCWXBPKJABGXNSH-ZDOHZWEYSA-N
XLogP2.42
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-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-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430561) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-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-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2cnn(CC3CCOC3)c2)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-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is CWXBPKJABGXNSH-ZDOHZWEYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-22-9-16(19-11-27-30(13-19)12-15-5-6-32-14-15)1-2-17(22)7-21(10-26)29-24(31)23-18-3-4-20(8-18)28-23/h1-2,9,11,13,15,18,20-21,23,28H,3-8,12,14H2,(H,29,31)/t15?,18-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).