[(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium

C31H32F4N5O5+ — CID 169241188

IUPAC[(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium
SMILES[H]/N=C1\C(OC)=CC(C(=O)NCC(O)(c2cc3c(c(-c4cc(C)cc(F)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)=C\C1=C\[NH2+]C1CC1
InChIInChI=1S/C31H31F4N5O5/c1-15-6-16(9-19(32)7-15)25-26-21(29(2,14-45-26)28(37)42)11-23(40-25)30(43,31(33,34)35)13-39-27(41)17-8-18(12-38-20-4-5-20)24(36)22(10-17)44-3/h6-12,20,36,38,43H,4-5,13-14H2,1-3H3,(H2,37,42)(H,39,41)/p+1/b18-12-,36-24-/t29-,30?/m0/s1
InChIKeyIQVRPIKEKQVNSK-MUFLHFPDSA-O
MW630.62 g/mol
LogP2.30
Rot. Bonds9

About [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium

[(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium (PubChem CID 169241188) has the molecular formula C31H32F4N5O5+ and a molecular weight of 630.62 g/mol. Its IUPAC name is [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium.

Molecular Properties

Compound Name[(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium
PubChem CID169241188
Molecular FormulaC31H32F4N5O5+
Molecular Weight630.62 g/mol
Exact Mass630.23
IUPAC Name[(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium
SMILES[H]/N=C1\C(OC)=CC(C(=O)NCC(O)(c2cc3c(c(-c4cc(C)cc(F)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)=C\C1=C\[NH2+]C1CC1
InChIInChI=1S/C31H31F4N5O5/c1-15-6-16(9-19(32)7-15)25-26-21(29(2,14-45-26)28(37)42)11-23(40-25)30(43,31(33,34)35)13-39-27(41)17-8-18(12-38-20-4-5-20)24(36)22(10-17)44-3/h6-12,20,36,38,43H,4-5,13-14H2,1-3H3,(H2,37,42)(H,39,41)/p+1/b18-12-,36-24-/t29-,30?/m0/s1
InChIKeyIQVRPIKEKQVNSK-MUFLHFPDSA-O
XLogP2.30
TPSA164.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.62
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium with MolForge

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Related Compounds

[(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium
CID 164910852
cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium
CID 169241354
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910594
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-[[3-fluoro-2-(hydroxymethyl)-8-methoxyquinoline-6-carbonyl]amino]-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166783333
(3R)-5-[(2S)-3-[(2-amino-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-7-(4-methylphenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170287454
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
5-[3-[[8-cyclopropyloxy-2-(hydroxymethyl)quinoline-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 166783040
7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156872757
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethylamino)-3-methoxybenzamide
CID 122503296
(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)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910435
(3R)-7-(3-chloro-4-methoxyphenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911535

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?
The IUPAC name of [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium (CID 169241188) is [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium.
What is the SMILES notation for [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?
The canonical SMILES for [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium is [H]/N=C1\C(OC)=CC(C(=O)NCC(O)(c2cc3c(c(-c4cc(C)cc(F)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)=C\C1=C\[NH2+]C1CC1.
What is the InChIKey of [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?
The InChIKey is IQVRPIKEKQVNSK-MUFLHFPDSA-O. The full InChI is InChI=1S/C31H31F4N5O5/c1-15-6-16(9-19(32)7-15)25-26-21(29(2,14-45-26)28(37)42)11-23(40-25)30(43,31(33,34)35)13-39-27(41)17-8-18(12-38-20-4-5-20)24(36)22(10-17)44-3/h6-12,20,36,38,43H,4-5,13-14H2,1-3H3,(H2,37,42)(H,39,41)/p+1/b18-12-,36-24-/t29-,30?/m0/s1.
What are the key properties of [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?
[(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium has a molecular weight of 630.62 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-[[2-[(3R)-3-carbamoyl-7-(3-fluoro-5-methylphenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium is sourced from PubChem (CID 169241188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).