3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide

C28H35ClN4O3 — CID 118977638

IUPAC3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)c1
InChIInChI=1S/C28H35ClN4O3/c1-16(2)27(35)33-9-8-18(13-28(33,4)5)22-15-32(6)25-24(22)17(3)23(14-30-25)31-26(34)19-10-20(29)12-21(11-19)36-7/h10-12,14-16,18H,8-9,13H2,1-7H3,(H,31,34)/t18-/m1/s1
InChIKeyKIWPNIZXKJADAG-GOSISDBHSA-N
MW511.07 g/mol
LogP5.94
Rot. Bonds5

About 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide

3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide (PubChem CID 118977638) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
PubChem CID118977638
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC Name3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)c1
InChIInChI=1S/C28H35ClN4O3/c1-16(2)27(35)33-9-8-18(13-28(33,4)5)22-15-32(6)25-24(22)17(3)23(14-30-25)31-26(34)19-10-20(29)12-21(11-19)36-7/h10-12,14-16,18H,8-9,13H2,1-7H3,(H,31,34)/t18-/m1/s1
InChIKeyKIWPNIZXKJADAG-GOSISDBHSA-N
XLogP5.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
CID 152785935
cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone
CID 170605281
3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977768
3-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977814
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118865568
3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
CID 147854179
3-cyano-N-[6-(dimethylamino)-5-[1-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]ethenyl]-4-methyl-3-pyridinyl]-4-methoxybenzamide
CID 138654638
3-cyano-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977830
N-(3-chloro-2-methylphenyl)-3,5-dimethoxybenzamide
CID 795808
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide
CID 118977701
N-[5-chloro-2-(4-hydroxycyclohexyl)oxyphenyl]-6-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056115
N-(2-chlorophenyl)-3,5-dimethoxybenzamide
CID 835443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide?
The IUPAC name of 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide (CID 118977638) is 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide is COc1cc(Cl)cc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)c1.
What is the InChIKey of 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide?
The InChIKey is KIWPNIZXKJADAG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-16(2)27(35)33-9-8-18(13-28(33,4)5)22-15-32(6)25-24(22)17(3)23(14-30-25)31-26(34)19-10-20(29)12-21(11-19)36-7/h10-12,14-16,18H,8-9,13H2,1-7H3,(H,31,34)/t18-/m1/s1.
What are the key properties of 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide?
3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide has a molecular weight of 511.07 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide is sourced from PubChem (CID 118977638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).