N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

C24H20ClN5O2 — CID 155513138

IUPACN-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C24H20ClN5O2/c1-14-5-6-15(22(31)29-17-4-2-3-16(25)12-17)11-19(14)30-23(32)24(8-9-24)20-18-7-10-26-21(18)28-13-27-20/h2-7,10-13H,8-9H2,1H3,(H,29,31)(H,30,32)(H,26,27,28)
InChIKeyOLTHOLXSEXZACQ-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.84
Rot. Bonds5

About N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155513138) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
PubChem CID155513138
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC NameN-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C24H20ClN5O2/c1-14-5-6-15(22(31)29-17-4-2-3-16(25)12-17)11-19(14)30-23(32)24(8-9-24)20-18-7-10-26-21(18)28-13-27-20/h2-7,10-13H,8-9H2,1H3,(H,29,31)(H,30,32)(H,26,27,28)
InChIKeyOLTHOLXSEXZACQ-UHFFFAOYSA-N
XLogP4.84
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (CID 155513138) is N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is OLTHOLXSEXZACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-14-5-6-15(22(31)29-17-4-2-3-16(25)12-17)11-19(14)30-23(32)24(8-9-24)20-18-7-10-26-21(18)28-13-27-20/h2-7,10-13H,8-9H2,1H3,(H,29,31)(H,30,32)(H,26,27,28).
What are the key properties of N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 445.91 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155513138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).