[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid

C26H25F3N6O3 — CID 70984024

IUPAC[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCN(C(c2ccc3nnc(-c4ccc5cccc(OCC6CC6)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)23(34-11-10-18(13-34)30-25(36)37)17-7-9-21-32-33-24(35(21)12-17)19-8-6-16-2-1-3-20(22(16)31-19)38-14-15-4-5-15/h1-3,6-9,12,15,18,23,30H,4-5,10-11,13-14H2,(H,36,37)/t18-,23?/m1/s1
InChIKeyPUHVMVAHQNYKLQ-FKSKYRLFSA-N
MW526.52 g/mol
LogP4.68
Rot. Bonds7

About [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 70984024) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID70984024
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCN(C(c2ccc3nnc(-c4ccc5cccc(OCC6CC6)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)23(34-11-10-18(13-34)30-25(36)37)17-7-9-21-32-33-24(35(21)12-17)19-8-6-16-2-1-3-20(22(16)31-19)38-14-15-4-5-15/h1-3,6-9,12,15,18,23,30H,4-5,10-11,13-14H2,(H,36,37)/t18-,23?/m1/s1
InChIKeyPUHVMVAHQNYKLQ-FKSKYRLFSA-N
XLogP4.68
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid (CID 70984024) is [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CCN(C(c2ccc3nnc(-c4ccc5cccc(OCC6CC6)c5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is PUHVMVAHQNYKLQ-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c27-26(28,29)23(34-11-10-18(13-34)30-25(36)37)17-7-9-21-32-33-24(35(21)12-17)19-8-6-16-2-1-3-20(22(16)31-19)38-14-15-4-5-15/h1-3,6-9,12,15,18,23,30H,4-5,10-11,13-14H2,(H,36,37)/t18-,23?/m1/s1.
What are the key properties of [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid?
[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 526.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70984024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).