N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

C21H22ClFN8O — CID 71112154

IUPACN-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(c3ncc(Cl)cn3)C[C@@H]2F)cn1
InChIInChI=1S/C21H22ClFN8O/c1-13-24-5-7-30(13)21-25-8-14(9-26-21)19(32)31(16-2-3-16)18-4-6-29(12-17(18)23)20-27-10-15(22)11-28-20/h5,7-11,16-18H,2-4,6,12H2,1H3/t17-,18+/m0/s1
InChIKeyWDEZYDRYHQAGKD-ZWKOTPCHSA-N
MW456.91 g/mol
LogP2.64
Rot. Bonds5

About N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (PubChem CID 71112154) has the molecular formula C21H22ClFN8O and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
PubChem CID71112154
Molecular FormulaC21H22ClFN8O
Molecular Weight456.91 g/mol
Exact Mass456.16
IUPAC NameN-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(c3ncc(Cl)cn3)C[C@@H]2F)cn1
InChIInChI=1S/C21H22ClFN8O/c1-13-24-5-7-30(13)21-25-8-14(9-26-21)19(32)31(16-2-3-16)18-4-6-29(12-17(18)23)20-27-10-15(22)11-28-20/h5,7-11,16-18H,2-4,6,12H2,1H3/t17-,18+/m0/s1
InChIKeyWDEZYDRYHQAGKD-ZWKOTPCHSA-N
XLogP2.64
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (CID 71112154) is N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is Cc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(c3ncc(Cl)cn3)C[C@@H]2F)cn1.
What is the InChIKey of N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is WDEZYDRYHQAGKD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22ClFN8O/c1-13-24-5-7-30(13)21-25-8-14(9-26-21)19(32)31(16-2-3-16)18-4-6-29(12-17(18)23)20-27-10-15(22)11-28-20/h5,7-11,16-18H,2-4,6,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71112154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).