(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide

C24H24FN7O — CID 122518789

IUPAC(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncccc34)ncc2F)C1
InChIInChI=1S/C24H24FN7O/c25-20-14-29-22(19-13-28-21-18(19)9-4-10-26-21)31-23(20)27-12-16-6-5-11-32(15-16)24(33)30-17-7-2-1-3-8-17/h1-4,7-10,13-14,16H,5-6,11-12,15H2,(H,26,28)(H,30,33)(H,27,29,31)/t16-/m1/s1
InChIKeyQCPYWLUYNOZYCS-MRXNPFEDSA-N
MW445.50 g/mol
LogP4.51
Rot. Bonds5

About (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide

(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 122518789) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
PubChem CID122518789
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncccc34)ncc2F)C1
InChIInChI=1S/C24H24FN7O/c25-20-14-29-22(19-13-28-21-18(19)9-4-10-26-21)31-23(20)27-12-16-6-5-11-32(15-16)24(33)30-17-7-2-1-3-8-17/h1-4,7-10,13-14,16H,5-6,11-12,15H2,(H,26,28)(H,30,33)(H,27,29,31)/t16-/m1/s1
InChIKeyQCPYWLUYNOZYCS-MRXNPFEDSA-N
XLogP4.51
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide (CID 122518789) is (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide is O=C(Nc1ccccc1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncccc34)ncc2F)C1.
What is the InChIKey of (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is QCPYWLUYNOZYCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24FN7O/c25-20-14-29-22(19-13-28-21-18(19)9-4-10-26-21)31-23(20)27-12-16-6-5-11-32(15-16)24(33)30-17-7-2-1-3-8-17/h1-4,7-10,13-14,16H,5-6,11-12,15H2,(H,26,28)(H,30,33)(H,27,29,31)/t16-/m1/s1.
What are the key properties of (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide?
(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 122518789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).