(1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide

C20H21F2N5O2 — CID 139387341

About (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 139387341) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 139387341
• Molecular Formula: C20H21F2N5O2
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.17
• IUPAC Name: (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
• InChI: InChI=1S/C20H21F2N5O2/c21-20(22)10-14(20)18(29)23-13-8-6-11(7-9-13)15-2-1-3-16-24-19(26-27(15)16)25-17(28)12-4-5-12/h1-3,6,12-14H,4-5,7-10H2,(H,23,29)(H,25,26,28)/t13-,14+/m1/s1
• InChIKey: QRQOYUNGZSQNMP-KGLIPLIRSA-N
• XLogP: 2.79
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 139387341) is (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide is O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1.

What is the InChIKey of (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is QRQOYUNGZSQNMP-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c21-20(22)10-14(20)18(29)23-13-8-6-11(7-9-13)15-2-1-3-16-24-19(26-27(15)16)25-17(28)12-4-5-12/h1-3,6,12-14H,4-5,7-10H2,(H,23,29)(H,25,26,28)/t13-,14+/m1/s1.

What are the key properties of (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide?

(1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(1S)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohex-3-en-1-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 139387341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).