N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

C31H33F4N3O6 — CID 122503241

IUPACN-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCCC3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O
InChIInChI=1S/C31H33F4N3O6/c1-17(39)15-44-23-10-5-19(13-24(23)42-2)28(40)37-16-30(41,31(33,34)35)25-14-22-27(43-12-11-29(22,36)20-6-7-20)26(38-25)18-3-8-21(32)9-4-18/h3-5,8-10,13-14,17,20,39,41H,6-7,11-12,15-16,36H2,1-2H3,(H,37,40)/t17-,29?,30?/m1/s1
InChIKeyVPYMAQGNDINESI-CSPKDRTASA-N
MW619.61 g/mol
LogP4.18
Rot. Bonds10

About N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 122503241) has the molecular formula C31H33F4N3O6 and a molecular weight of 619.61 g/mol. Its IUPAC name is N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
PubChem CID122503241
Molecular FormulaC31H33F4N3O6
Molecular Weight619.61 g/mol
Exact Mass619.23
IUPAC NameN-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCCC3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O
InChIInChI=1S/C31H33F4N3O6/c1-17(39)15-44-23-10-5-19(13-24(23)42-2)28(40)37-16-30(41,31(33,34)35)25-14-22-27(43-12-11-29(22,36)20-6-7-20)26(38-25)18-3-8-21(32)9-4-18/h3-5,8-10,13-14,17,20,39,41H,6-7,11-12,15-16,36H2,1-2H3,(H,37,40)/t17-,29?,30?/m1/s1
InChIKeyVPYMAQGNDINESI-CSPKDRTASA-N
XLogP4.18
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.61
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?
The IUPAC name of N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 122503241) is N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCCC3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O.
What is the InChIKey of N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?
The InChIKey is VPYMAQGNDINESI-CSPKDRTASA-N. The full InChI is InChI=1S/C31H33F4N3O6/c1-17(39)15-44-23-10-5-19(13-24(23)42-2)28(40)37-16-30(41,31(33,34)35)25-14-22-27(43-12-11-29(22,36)20-6-7-20)26(38-25)18-3-8-21(32)9-4-18/h3-5,8-10,13-14,17,20,39,41H,6-7,11-12,15-16,36H2,1-2H3,(H,37,40)/t17-,29?,30?/m1/s1.
What are the key properties of N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?
N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 619.61 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-4-cyclopropyl-8-(4-fluorophenyl)-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 122503241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).