3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide

C33H37ClN6O2 — CID 123670610

IUPAC3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
SMILESC=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C(=O)NCCN4CCCCC4)c4ccncc34)cc2)ccc1Cl
InChIInChI=1S/C33H37ClN6O2/c1-4-33(2,3)28-20-25(12-13-29(28)34)38-31(41)37-24-10-8-23(9-11-24)27-22-40(30-14-15-35-21-26(27)30)32(42)36-16-19-39-17-6-5-7-18-39/h4,8-15,20-22H,1,5-7,16-19H2,2-3H3,(H,36,42)(H2,37,38,41)
InChIKeyVGEGANHBDKMHBC-UHFFFAOYSA-N
MW585.15 g/mol
LogP7.51
Rot. Bonds8

About 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide

3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide (PubChem CID 123670610) has the molecular formula C33H37ClN6O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
PubChem CID123670610
Molecular FormulaC33H37ClN6O2
Molecular Weight585.15 g/mol
Exact Mass584.27
IUPAC Name3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
SMILESC=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C(=O)NCCN4CCCCC4)c4ccncc34)cc2)ccc1Cl
InChIInChI=1S/C33H37ClN6O2/c1-4-33(2,3)28-20-25(12-13-29(28)34)38-31(41)37-24-10-8-23(9-11-24)27-22-40(30-14-15-35-21-26(27)30)32(42)36-16-19-39-17-6-5-7-18-39/h4,8-15,20-22H,1,5-7,16-19H2,2-3H3,(H,36,42)(H2,37,38,41)
InChIKeyVGEGANHBDKMHBC-UHFFFAOYSA-N
XLogP7.51
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.15
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
CID 141263992
1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
CID 162588808
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 10196579
4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
CID 118775045
1-[4-(4-chlorophenyl)phenyl]-3-(2,2-dimethyl-4-piperidin-1-ylbutyl)urea
CID 143531550
4-(3-methoxy-4-pyridinyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 163310129
4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44526868
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide
CID 53483674
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
CID 158424929
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
CID 53492106

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
The IUPAC name of 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide (CID 123670610) is 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide is C=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C(=O)NCCN4CCCCC4)c4ccncc34)cc2)ccc1Cl.
What is the InChIKey of 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
The InChIKey is VGEGANHBDKMHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O2/c1-4-33(2,3)28-20-25(12-13-29(28)34)38-31(41)37-24-10-8-23(9-11-24)27-22-40(30-14-15-35-21-26(27)30)32(42)36-16-19-39-17-6-5-7-18-39/h4,8-15,20-22H,1,5-7,16-19H2,2-3H3,(H,36,42)(H2,37,38,41).
What are the key properties of 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide has a molecular weight of 585.15 g/mol, XLogP of 7.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide is sourced from PubChem (CID 123670610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).