N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide

C30H31Cl2FN4O5S — CID 154972109

IUPACN-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide
SMILESCOC(CCc1c(F)cc(C(C)(O)c2cnn(C)c2)cc1C(=O)NCc1ncc(Cl)cc1S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl2FN4O5S/c1-30(39,20-14-36-37(2)17-20)19-11-24(29(38)35-16-26-28(43(4,40)41)13-22(32)15-34-26)23(25(33)12-19)9-10-27(42-3)18-5-7-21(31)8-6-18/h5-8,11-15,17,27,39H,9-10,16H2,1-4H3,(H,35,38)
InChIKeyNXNUARPUFLYHNR-UHFFFAOYSA-N
MW649.57 g/mol
LogP5.17
Rot. Bonds11

About N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide

N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide (PubChem CID 154972109) has the molecular formula C30H31Cl2FN4O5S and a molecular weight of 649.57 g/mol. Its IUPAC name is N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide
PubChem CID154972109
Molecular FormulaC30H31Cl2FN4O5S
Molecular Weight649.57 g/mol
Exact Mass648.14
IUPAC NameN-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide
SMILESCOC(CCc1c(F)cc(C(C)(O)c2cnn(C)c2)cc1C(=O)NCc1ncc(Cl)cc1S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl2FN4O5S/c1-30(39,20-14-36-37(2)17-20)19-11-24(29(38)35-16-26-28(43(4,40)41)13-22(32)15-34-26)23(25(33)12-19)9-10-27(42-3)18-5-7-21(31)8-6-18/h5-8,11-15,17,27,39H,9-10,16H2,1-4H3,(H,35,38)
InChIKeyNXNUARPUFLYHNR-UHFFFAOYSA-N
XLogP5.17
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
CID 135282963
methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate
CID 166395509
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
CID 111458654
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 159406331
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide
CID 97239456
(3R)-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]isoindol-1-one
CID 137497974
5-chloro-2-methoxy-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275266
5-chloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1H-indole-2-carboxamide
CID 111458447
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide (CID 154972109) is N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide is COC(CCc1c(F)cc(C(C)(O)c2cnn(C)c2)cc1C(=O)NCc1ncc(Cl)cc1S(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is NXNUARPUFLYHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O5S/c1-30(39,20-14-36-37(2)17-20)19-11-24(29(38)35-16-26-28(43(4,40)41)13-22(32)15-34-26)23(25(33)12-19)9-10-27(42-3)18-5-7-21(31)8-6-18/h5-8,11-15,17,27,39H,9-10,16H2,1-4H3,(H,35,38).
What are the key properties of N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide?
N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 649.57 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-2-[3-(4-chlorophenyl)-3-methoxypropyl]-3-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 154972109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).