N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide

C25H26ClN7O2 — CID 127053800

IUPACN-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESCN(c1ccc(C(=O)NC(CO)c2ccccc2Cl)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C25H26ClN7O2/c1-32(17-9-11-33(13-17)24-19-8-10-27-23(19)29-15-30-24)22-7-6-16(12-28-22)25(35)31-21(14-34)18-4-2-3-5-20(18)26/h2-8,10,12,15,17,21,34H,9,11,13-14H2,1H3,(H,31,35)(H,27,29,30)/t17-,21?/m1/s1
InChIKeyCQVBBKXOSVSDTP-OQHSHRKDSA-N
MW491.98 g/mol
LogP3.18
Rot. Bonds7

About N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide

N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 127053800) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID127053800
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC NameN-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESCN(c1ccc(C(=O)NC(CO)c2ccccc2Cl)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C25H26ClN7O2/c1-32(17-9-11-33(13-17)24-19-8-10-27-23(19)29-15-30-24)22-7-6-16(12-28-22)25(35)31-21(14-34)18-4-2-3-5-20(18)26/h2-8,10,12,15,17,21,34H,9,11,13-14H2,1H3,(H,31,35)(H,27,29,30)/t17-,21?/m1/s1
InChIKeyCQVBBKXOSVSDTP-OQHSHRKDSA-N
XLogP3.18
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide (CID 127053800) is N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide is CN(c1ccc(C(=O)NC(CO)c2ccccc2Cl)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is CQVBBKXOSVSDTP-OQHSHRKDSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-32(17-9-11-33(13-17)24-19-8-10-27-23(19)29-15-30-24)22-7-6-16(12-28-22)25(35)31-21(14-34)18-4-2-3-5-20(18)26/h2-8,10,12,15,17,21,34H,9,11,13-14H2,1H3,(H,31,35)(H,27,29,30)/t17-,21?/m1/s1.
What are the key properties of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 127053800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).