2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid

C36H44N8O3 — CID 69458767

IUPAC2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
SMILESCN(C)Cc1cccc(-c2cc3c(-c4cn(CCN(CC(C)(C)C)C(=O)O)nc4-c4ccc(NC(=O)N(C)C)cc4)ccnc3[nH]2)c1
InChIInChI=1S/C36H44N8O3/c1-36(2,3)23-43(35(46)47)17-18-44-22-30(32(40-44)25-11-13-27(14-12-25)38-34(45)42(6)7)28-15-16-37-33-29(28)20-31(39-33)26-10-8-9-24(19-26)21-41(4)5/h8-16,19-20,22H,17-18,21,23H2,1-7H3,(H,37,39)(H,38,45)(H,46,47)
InChIKeyZXVBBMIRDXTDIP-UHFFFAOYSA-N
MW636.80 g/mol
LogP6.94
Rot. Bonds10

About 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid

2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 69458767) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID69458767
Molecular FormulaC36H44N8O3
Molecular Weight636.80 g/mol
Exact Mass636.35
IUPAC Name2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
SMILESCN(C)Cc1cccc(-c2cc3c(-c4cn(CCN(CC(C)(C)C)C(=O)O)nc4-c4ccc(NC(=O)N(C)C)cc4)ccnc3[nH]2)c1
InChIInChI=1S/C36H44N8O3/c1-36(2,3)23-43(35(46)47)17-18-44-22-30(32(40-44)25-11-13-27(14-12-25)38-34(45)42(6)7)28-15-16-37-33-29(28)20-31(39-33)26-10-8-9-24(19-26)21-41(4)5/h8-16,19-20,22H,17-18,21,23H2,1-7H3,(H,37,39)(H,38,45)(H,46,47)
InChIKeyZXVBBMIRDXTDIP-UHFFFAOYSA-N
XLogP6.94
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid (CID 69458767) is 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid is CN(C)Cc1cccc(-c2cc3c(-c4cn(CCN(CC(C)(C)C)C(=O)O)nc4-c4ccc(NC(=O)N(C)C)cc4)ccnc3[nH]2)c1.
What is the InChIKey of 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is ZXVBBMIRDXTDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-36(2,3)23-43(35(46)47)17-18-44-22-30(32(40-44)25-11-13-27(14-12-25)38-34(45)42(6)7)28-15-16-37-33-29(28)20-31(39-33)26-10-8-9-24(19-26)21-41(4)5/h8-16,19-20,22H,17-18,21,23H2,1-7H3,(H,37,39)(H,38,45)(H,46,47).
What are the key properties of 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 636.80 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-[4-(dimethylcarbamoylamino)phenyl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 69458767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).