N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide

C27H24FN5O5 — CID 157206764

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4c(c3)N=NC4)cc2)c1F
InChIInChI=1S/C27H24FN5O5/c1-38-22-9-8-21(34)23(24(22)28)25(35)14-2-4-15(5-3-14)26(36)31-19-12-29-13-20(19)32-27(37)16-6-7-17-11-30-33-18(17)10-16/h2-10,19-20,29,34H,11-13H2,1H3,(H,31,36)(H,32,37)/t19-,20-/m1/s1
InChIKeyFZNRQDMMTLDVGU-WOJBJXKFSA-N
MW517.52 g/mol
LogP2.87
Rot. Bonds7

About N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide (PubChem CID 157206764) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
PubChem CID157206764
Molecular FormulaC27H24FN5O5
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4c(c3)N=NC4)cc2)c1F
InChIInChI=1S/C27H24FN5O5/c1-38-22-9-8-21(34)23(24(22)28)25(35)14-2-4-15(5-3-14)26(36)31-19-12-29-13-20(19)32-27(37)16-6-7-17-11-30-33-18(17)10-16/h2-10,19-20,29,34H,11-13H2,1H3,(H,31,36)(H,32,37)/t19-,20-/m1/s1
InChIKeyFZNRQDMMTLDVGU-WOJBJXKFSA-N
XLogP2.87
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 142582856
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 54563041
[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 139664741
N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride
CID 161168964
N-[(3R,4R)-4-[[4-(2-fluoro-3-(111C)methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 137321957
N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 122483505
tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
CID 160933360
4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide
CID 141427147
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 142582893
(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
CID 173213521

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide (CID 157206764) is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide is COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4c(c3)N=NC4)cc2)c1F.
What is the InChIKey of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide?
The InChIKey is FZNRQDMMTLDVGU-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-38-22-9-8-21(34)23(24(22)28)25(35)14-2-4-15(5-3-14)26(36)31-19-12-29-13-20(19)32-27(37)16-6-7-17-11-30-33-18(17)10-16/h2-10,19-20,29,34H,11-13H2,1H3,(H,31,36)(H,32,37)/t19-,20-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide is sourced from PubChem (CID 157206764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).