(2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C21H17F4N3O2 — CID 71128064

IUPAC(2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIInChI=1S/C21H17F4N3O2/c1-10-4-17(19(29)21(23,24)25)26-9-15(10)12-3-2-11-6-18(27-8-13(11)5-12)28-20(30)14-7-16(14)22/h2-6,8-9,14,16,19,29H,7H2,1H3,(H,27,28,30)/t14?,16-,19-/m0/s1
InChIKeyLTXJULOSIPKSDB-LEKXZLICSA-N
MW419.38 g/mol
LogP4.50
Rot. Bonds4

About (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

(2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71128064) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71128064
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIInChI=1S/C21H17F4N3O2/c1-10-4-17(19(29)21(23,24)25)26-9-15(10)12-3-2-11-6-18(27-8-13(11)5-12)28-20(30)14-7-16(14)22/h2-6,8-9,14,16,19,29H,7H2,1H3,(H,27,28,30)/t14?,16-,19-/m0/s1
InChIKeyLTXJULOSIPKSDB-LEKXZLICSA-N
XLogP4.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71128064) is (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1.
What is the InChIKey of (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is LTXJULOSIPKSDB-LEKXZLICSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-10-4-17(19(29)21(23,24)25)26-9-15(10)12-3-2-11-6-18(27-8-13(11)5-12)28-20(30)14-7-16(14)22/h2-6,8-9,14,16,19,29H,7H2,1H3,(H,27,28,30)/t14?,16-,19-/m0/s1.
What are the key properties of (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
(2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71128064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).