N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide

C20H22F3N5O2 — CID 171497208

IUPACN-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(N2Cc3c(ccc(F)c3F)NC2=O)CC1)C1NCC(C#N)CC1F
InChIInChI=1S/C20H22F3N5O2/c1-10(17-14(22)6-11(7-24)8-25-17)26-18(29)20(4-5-20)28-9-12-15(27-19(28)30)3-2-13(21)16(12)23/h2-3,10-11,14,17,25H,4-6,8-9H2,1H3,(H,26,29)(H,27,30)/t10-,11?,14?,17?/m1/s1
InChIKeyKDGHPJPZJJXHLI-SIUGCAHRSA-N
MW421.42 g/mol
LogP2.19
Rot. Bonds4

About N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide

N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide (PubChem CID 171497208) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide
PubChem CID171497208
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(N2Cc3c(ccc(F)c3F)NC2=O)CC1)C1NCC(C#N)CC1F
InChIInChI=1S/C20H22F3N5O2/c1-10(17-14(22)6-11(7-24)8-25-17)26-18(29)20(4-5-20)28-9-12-15(27-19(28)30)3-2-13(21)16(12)23/h2-3,10-11,14,17,25H,4-6,8-9H2,1H3,(H,26,29)(H,27,30)/t10-,11?,14?,17?/m1/s1
InChIKeyKDGHPJPZJJXHLI-SIUGCAHRSA-N
XLogP2.19
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide (CID 171497208) is N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide is C[C@@H](NC(=O)C1(N2Cc3c(ccc(F)c3F)NC2=O)CC1)C1NCC(C#N)CC1F.
What is the InChIKey of N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide?
The InChIKey is KDGHPJPZJJXHLI-SIUGCAHRSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-10(17-14(22)6-11(7-24)8-25-17)26-18(29)20(4-5-20)28-9-12-15(27-19(28)30)3-2-13(21)16(12)23/h2-3,10-11,14,17,25H,4-6,8-9H2,1H3,(H,26,29)(H,27,30)/t10-,11?,14?,17?/m1/s1.
What are the key properties of N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide?
N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171497208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).