N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

C27H24FN7O2 — CID 46865482

IUPACN-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccccc2n1
InChIInChI=1S/C27H24FN7O2/c28-19-9-7-18(8-10-19)15-30-26(36)23-14-24(21-5-1-2-6-22(21)33-23)37-16-20-4-3-13-34(20)25-11-12-29-27-31-17-32-35(25)27/h1-2,5-12,14,17,20H,3-4,13,15-16H2,(H,30,36)/t20-/m1/s1
InChIKeyXBVVPEYHYZNRQT-HXUWFJFHSA-N
MW497.53 g/mol
LogP3.79
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (PubChem CID 46865482) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
PubChem CID46865482
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccccc2n1
InChIInChI=1S/C27H24FN7O2/c28-19-9-7-18(8-10-19)15-30-26(36)23-14-24(21-5-1-2-6-22(21)33-23)37-16-20-4-3-13-34(20)25-11-12-29-27-31-17-32-35(25)27/h1-2,5-12,14,17,20H,3-4,13,15-16H2,(H,30,36)/t20-/m1/s1
InChIKeyXBVVPEYHYZNRQT-HXUWFJFHSA-N
XLogP3.79
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (CID 46865482) is N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccccc2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The InChIKey is XBVVPEYHYZNRQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24FN7O2/c28-19-9-7-18(8-10-19)15-30-26(36)23-14-24(21-5-1-2-6-22(21)33-23)37-16-20-4-3-13-34(20)25-11-12-29-27-31-17-32-35(25)27/h1-2,5-12,14,17,20H,3-4,13,15-16H2,(H,30,36)/t20-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is sourced from PubChem (CID 46865482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).