[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium

C31H33F3N5O5+ — CID 164911017

IUPAC[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc(/C=C(\N)C(F)F)c1[NH3+]
InChIInChI=1S/C31H32F3N5O5/c1-30(29(37)41)14-44-26-20(30)12-23(39-25(26)15-3-7-19(32)8-4-15)31(42,18-5-6-18)13-38-28(40)17-9-16(10-21(35)27(33)34)24(36)22(11-17)43-2/h3-4,7-12,18,27,42H,5-6,13-14,35-36H2,1-2H3,(H2,37,41)(H,38,40)/p+1/b21-10-/t30-,31+/m0/s1
InChIKeyLVUJSTFQAVDLKS-QNOZBAKPSA-O
MW612.63 g/mol
LogP2.50
Rot. Bonds10

About [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium

[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium (PubChem CID 164911017) has the molecular formula C31H33F3N5O5+ and a molecular weight of 612.63 g/mol. Its IUPAC name is [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium.

Molecular Properties

Compound Name[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium
PubChem CID164911017
Molecular FormulaC31H33F3N5O5+
Molecular Weight612.63 g/mol
Exact Mass612.24
IUPAC Name[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc(/C=C(\N)C(F)F)c1[NH3+]
InChIInChI=1S/C31H32F3N5O5/c1-30(29(37)41)14-44-26-20(30)12-23(39-25(26)15-3-7-19(32)8-4-15)31(42,18-5-6-18)13-38-28(40)17-9-16(10-21(35)27(33)34)24(36)22(11-17)43-2/h3-4,7-12,18,27,42H,5-6,13-14,35-36H2,1-2H3,(H2,37,41)(H,38,40)/p+1/b21-10-/t30-,31+/m0/s1
InChIKeyLVUJSTFQAVDLKS-QNOZBAKPSA-O
XLogP2.50
TPSA177.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium with MolForge

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Related Compounds

N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 167023976
(3R)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-7-(4-fluoro-2-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170406252
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 166680706
5-[3-[[3-(difluoromethyl)-8-methoxyquinoline-6-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156873001
(3S)-5-[(2S)-1-[[4-(2-fluoroethoxy)-3-methoxybenzoyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide;molecular hydrogen
CID 167622221
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-methoxy-1,3-benzoxazole-6-carboxamide
CID 166688108
(3R)-5-[(1R)-1-cyclopropyl-4-(3-cyclopropyl-8-methoxyquinolin-6-yl)-1-hydroxy-4-oxobutyl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167555517
(3R)-7-(1-benzothiophen-6-yl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170406095
(3R)-5-[(2S)-1-[(4-cyclopropyloxybenzoyl)amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167637507
(3R)-5-[(2S)-1-[(3-cyclopropyloxy-4-pyridin-4-ylbenzoyl)amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167640405
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-[[3-methoxy-4-(1,3-oxazol-5-yl)benzoyl]amino]propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167701916
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-[[3-methoxy-4-(1,3,4-thiadiazol-2-yl)benzoyl]amino]propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167601293

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium?
The IUPAC name of [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium (CID 164911017) is [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium.
What is the SMILES notation for [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium?
The canonical SMILES for [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc(/C=C(\N)C(F)F)c1[NH3+].
What is the InChIKey of [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium?
The InChIKey is LVUJSTFQAVDLKS-QNOZBAKPSA-O. The full InChI is InChI=1S/C31H32F3N5O5/c1-30(29(37)41)14-44-26-20(30)12-23(39-25(26)15-3-7-19(32)8-4-15)31(42,18-5-6-18)13-38-28(40)17-9-16(10-21(35)27(33)34)24(36)22(11-17)43-2/h3-4,7-12,18,27,42H,5-6,13-14,35-36H2,1-2H3,(H2,37,41)(H,38,40)/p+1/b21-10-/t30-,31+/m0/s1.
What are the key properties of [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium?
[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium has a molecular weight of 612.63 g/mol, XLogP of 2.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium is sourced from PubChem (CID 164911017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).