cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C22H21F2N3O2 — CID 71115306

IUPACcis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(C(C)(C)O)c1F
InChIInChI=1S/C22H21F2N3O2/c1-11-16(10-26-20(19(11)24)22(2,3)29)13-5-4-12-7-18(25-9-14(12)6-13)27-21(28)15-8-17(15)23/h4-7,9-10,15,17,29H,8H2,1-3H3,(H,25,27,28)/t15-,17+/m1/s1
InChIKeyUYLZQXPYPSAXRX-WBVHZDCISA-N
MW397.43 g/mol
LogP4.27
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71115306) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71115306
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namecis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(C(C)(C)O)c1F
InChIInChI=1S/C22H21F2N3O2/c1-11-16(10-26-20(19(11)24)22(2,3)29)13-5-4-12-7-18(25-9-14(12)6-13)27-21(28)15-8-17(15)23/h4-7,9-10,15,17,29H,8H2,1-3H3,(H,25,27,28)/t15-,17+/m1/s1
InChIKeyUYLZQXPYPSAXRX-WBVHZDCISA-N
XLogP4.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71115306) is cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(C(C)(C)O)c1F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is UYLZQXPYPSAXRX-WBVHZDCISA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-11-16(10-26-20(19(11)24)22(2,3)29)13-5-4-12-7-18(25-9-14(12)6-13)27-21(28)15-8-17(15)23/h4-7,9-10,15,17,29H,8H2,1-3H3,(H,25,27,28)/t15-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71115306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).