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

C27H24FN7O2 — CID 66995477

IUPACN-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(O[C@@H](c2ccnc3ncnn23)C2CCCN2)c2ccccc2n1
InChIInChI=1S/C27H24FN7O2/c28-18-9-7-17(8-10-18)15-31-26(36)22-14-24(19-4-1-2-5-20(19)34-22)37-25(21-6-3-12-29-21)23-11-13-30-27-32-16-33-35(23)27/h1-2,4-5,7-11,13-14,16,21,25,29H,3,6,12,15H2,(H,31,36)/t21?,25-/m1/s1
InChIKeySOXCZFVYCUNQBB-UIDYPRJRSA-N
MW497.53 g/mol
LogP3.61
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide (PubChem CID 66995477) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide
PubChem CID66995477
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(O[C@@H](c2ccnc3ncnn23)C2CCCN2)c2ccccc2n1
InChIInChI=1S/C27H24FN7O2/c28-18-9-7-17(8-10-18)15-31-26(36)22-14-24(19-4-1-2-5-20(19)34-22)37-25(21-6-3-12-29-21)23-11-13-30-27-32-16-33-35(23)27/h1-2,4-5,7-11,13-14,16,21,25,29H,3,6,12,15H2,(H,31,36)/t21?,25-/m1/s1
InChIKeySOXCZFVYCUNQBB-UIDYPRJRSA-N
XLogP3.61
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide (CID 66995477) is N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(O[C@@H](c2ccnc3ncnn23)C2CCCN2)c2ccccc2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide?
The InChIKey is SOXCZFVYCUNQBB-UIDYPRJRSA-N. The full InChI is InChI=1S/C27H24FN7O2/c28-18-9-7-17(8-10-18)15-31-26(36)22-14-24(19-4-1-2-5-20(19)34-22)37-25(21-6-3-12-29-21)23-11-13-30-27-32-16-33-35(23)27/h1-2,4-5,7-11,13-14,16,21,25,29H,3,6,12,15H2,(H,31,36)/t21?,25-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(R)-pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methoxy]quinoline-2-carboxamide is sourced from PubChem (CID 66995477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).