3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide

C30H27F5N4O4 — CID 168823490

IUPAC3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C3CC3)nnc12
InChIInChI=1S/C30H27F5N4O4/c1-28(2,41)20-13-23(37-26(24(20)32)16-6-8-19(31)9-7-16)29(42,30(33,34)35)14-36-27(40)18-10-17-11-21(15-4-5-15)38-39-25(17)22(12-18)43-3/h6-13,15,41-42H,4-5,14H2,1-3H3,(H,36,40)/t29-/m0/s1
InChIKeyPMOBVPRDTPXTEI-LJAQVGFWSA-N
MW602.56 g/mol
LogP5.26
Rot. Bonds8

About 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide

3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide (PubChem CID 168823490) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
PubChem CID168823490
Molecular FormulaC30H27F5N4O4
Molecular Weight602.56 g/mol
Exact Mass602.20
IUPAC Name3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C3CC3)nnc12
InChIInChI=1S/C30H27F5N4O4/c1-28(2,41)20-13-23(37-26(24(20)32)16-6-8-19(31)9-7-16)29(42,30(33,34)35)14-36-27(40)18-10-17-11-21(15-4-5-15)38-39-25(17)22(12-18)43-3/h6-13,15,41-42H,4-5,14H2,1-3H3,(H,36,40)/t29-/m0/s1
InChIKeyPMOBVPRDTPXTEI-LJAQVGFWSA-N
XLogP5.26
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide with MolForge

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Related Compounds

8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
CID 156896076
US11420976, Example 16
CID 156809888
US11420976, Example 11
CID 156809935
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685
US11420976, Example 50
CID 165436711
US11420976, Example 55
CID 165436713
US11420976, Example 59d
CID 165436720
US11420976, Example 59e
CID 165436721
US11420976, Example 66
CID 165436723

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The IUPAC name of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide (CID 168823490) is 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C3CC3)nnc12.
What is the InChIKey of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The InChIKey is PMOBVPRDTPXTEI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27F5N4O4/c1-28(2,41)20-13-23(37-26(24(20)32)16-6-8-19(31)9-7-16)29(42,30(33,34)35)14-36-27(40)18-10-17-11-21(15-4-5-15)38-39-25(17)22(12-18)43-3/h6-13,15,41-42H,4-5,14H2,1-3H3,(H,36,40)/t29-/m0/s1.
What are the key properties of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide has a molecular weight of 602.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide is sourced from PubChem (CID 168823490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).