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

C21H18F3N3O2 — CID 71115424

IUPACN-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C21H18F3N3O2/c1-11-6-17(19(28)21(22,23)24)25-10-16(11)14-5-4-13-8-18(26-9-15(13)7-14)27-20(29)12-2-3-12/h4-10,12,19,28H,2-3H2,1H3,(H,26,27,29)/t19-/m0/s1
InChIKeyMGAKERYLYVGEOF-IBGZPJMESA-N
MW401.39 g/mol
LogP4.55
Rot. Bonds4

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

N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 71115424) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID71115424
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C21H18F3N3O2/c1-11-6-17(19(28)21(22,23)24)25-10-16(11)14-5-4-13-8-18(26-9-15(13)7-14)27-20(29)12-2-3-12/h4-10,12,19,28H,2-3H2,1H3,(H,26,27,29)/t19-/m0/s1
InChIKeyMGAKERYLYVGEOF-IBGZPJMESA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 71115424) is N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is MGAKERYLYVGEOF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-11-6-17(19(28)21(22,23)24)25-10-16(11)14-5-4-13-8-18(26-9-15(13)7-14)27-20(29)12-2-3-12/h4-10,12,19,28H,2-3H2,1H3,(H,26,27,29)/t19-/m0/s1.
What are the key properties of N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 401.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 71115424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).