N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide

C27H29ClFN3O5 — CID 123471921

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1N1CCCC1O
InChIInChI=1S/C27H29ClFN3O5/c1-27(35,23-11-10-21(36-2)25(31-23)16-6-8-19(29)18(28)13-16)15-30-26(34)17-7-9-20(22(14-17)37-3)32-12-4-5-24(32)33/h6-11,13-14,24,33,35H,4-5,12,15H2,1-3H3,(H,30,34)
InChIKeyNVQHEGGRHHLSOY-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.11
Rot. Bonds8

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide (PubChem CID 123471921) has the molecular formula C27H29ClFN3O5 and a molecular weight of 530.00 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide
PubChem CID123471921
Molecular FormulaC27H29ClFN3O5
Molecular Weight530.00 g/mol
Exact Mass529.18
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1N1CCCC1O
InChIInChI=1S/C27H29ClFN3O5/c1-27(35,23-11-10-21(36-2)25(31-23)16-6-8-19(29)18(28)13-16)15-30-26(34)17-7-9-20(22(14-17)37-3)32-12-4-5-24(32)33/h6-11,13-14,24,33,35H,4-5,12,15H2,1-3H3,(H,30,34)
InChIKeyNVQHEGGRHHLSOY-UHFFFAOYSA-N
XLogP4.11
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 73331542
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-nitrobenzamide
CID 73331684
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide
CID 90061774
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-methoxyethyl)benzamide
CID 90061841
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(methoxymethyl)benzamide
CID 90061848
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-fluoro-3-methoxybenzamide
CID 90062065
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-iodo-3-methoxybenzamide
CID 90062125
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide
CID 90062131
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
CID 90062141
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 90062279
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
CID 90659695
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-pyridin-4-ylbenzamide
CID 117924169

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide (CID 123471921) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide is COc1cc(C(=O)NCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1N1CCCC1O.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide?
The InChIKey is NVQHEGGRHHLSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O5/c1-27(35,23-11-10-21(36-2)25(31-23)16-6-8-19(29)18(28)13-16)15-30-26(34)17-7-9-20(22(14-17)37-3)32-12-4-5-24(32)33/h6-11,13-14,24,33,35H,4-5,12,15H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide has a molecular weight of 530.00 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide is sourced from PubChem (CID 123471921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).