cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

C19H21FN8O2 — CID 146018273

About cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide (PubChem CID 146018273) has the molecular formula C19H21FN8O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
• PubChem CID: 146018273
• Molecular Formula: C19H21FN8O2
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.18
• IUPAC Name: cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
• SMILES: N#C[C@@H]1C[C@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
• InChI: InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1
• InChIKey: OCNRQCROIYCWQL-QULAYQROSA-N
• XLogP: 0.40
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide (CID 146018273) is cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide is N#C[C@@H]1C[C@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2.

What is the InChIKey of cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?

The InChIKey is OCNRQCROIYCWQL-QULAYQROSA-N. The full InChI is InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1.

What are the key properties of cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?

cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-cyano-N-[(1S,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 146018273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).