N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide

C30H30FN5O5 — CID 122483505

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
SMILESCCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1
InChIKeyAYXNTJKOINXKAJ-DHIUTWEWSA-N
MW559.60 g/mol
LogP3.23
Rot. Bonds10

About N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide

N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 122483505) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID122483505
Molecular FormulaC30H30FN5O5
Molecular Weight559.60 g/mol
Exact Mass559.22
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
SMILESCCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1
InChIKeyAYXNTJKOINXKAJ-DHIUTWEWSA-N
XLogP3.23
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512730
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-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512747
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride
CID 91755048
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 142582893
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
CID 157206764
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 122512717
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
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
N-(3-methylcyclopentyl)-1H-indazole-5-carboxamide
CID 114550169

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide (CID 122483505) is N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide is CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide?
The InChIKey is AYXNTJKOINXKAJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide?
N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 122483505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).