N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide

C30H23F3N4O4 — CID 156872730

IUPACN-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC2C[C@@]2(O)c2cc3c(c(-c4ccc(C(F)(F)F)cc4)n2)OC[C@]3(C)C#N)cc2cccnc12
InChIInChI=1S/C30H23F3N4O4/c1-28(14-34)15-41-26-20(28)12-22(36-25(26)16-5-7-19(8-6-16)30(31,32)33)29(39)13-23(29)37-27(38)18-10-17-4-3-9-35-24(17)21(11-18)40-2/h3-12,23,39H,13,15H2,1-2H3,(H,37,38)/t23?,28-,29+/m0/s1
InChIKeyXZDKDMYQCYWBNI-DBUNYZNWSA-N
MW560.53 g/mol
LogP4.89
Rot. Bonds5

About N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide

N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 156872730) has the molecular formula C30H23F3N4O4 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide
PubChem CID156872730
Molecular FormulaC30H23F3N4O4
Molecular Weight560.53 g/mol
Exact Mass560.17
IUPAC NameN-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC2C[C@@]2(O)c2cc3c(c(-c4ccc(C(F)(F)F)cc4)n2)OC[C@]3(C)C#N)cc2cccnc12
InChIInChI=1S/C30H23F3N4O4/c1-28(14-34)15-41-26-20(28)12-22(36-25(26)16-5-7-19(8-6-16)30(31,32)33)29(39)13-23(29)37-27(38)18-10-17-4-3-9-35-24(17)21(11-18)40-2/h3-12,23,39H,13,15H2,1-2H3,(H,37,38)/t23?,28-,29+/m0/s1
InChIKeyXZDKDMYQCYWBNI-DBUNYZNWSA-N
XLogP4.89
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide (CID 156872730) is N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC2C[C@@]2(O)c2cc3c(c(-c4ccc(C(F)(F)F)cc4)n2)OC[C@]3(C)C#N)cc2cccnc12.
What is the InChIKey of N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide?
The InChIKey is XZDKDMYQCYWBNI-DBUNYZNWSA-N. The full InChI is InChI=1S/C30H23F3N4O4/c1-28(14-34)15-41-26-20(28)12-22(36-25(26)16-5-7-19(8-6-16)30(31,32)33)29(39)13-23(29)37-27(38)18-10-17-4-3-9-35-24(17)21(11-18)40-2/h3-12,23,39H,13,15H2,1-2H3,(H,37,38)/t23?,28-,29+/m0/s1.
What are the key properties of N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide?
N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S)-3-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxycyclopropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 156872730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).