N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C25H27FN8O3 — CID 170634538

IUPACN-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cnc(F)c(NC(=O)c2cnc3[nH]c(-c4cnn(C)c4)cc3c2)c1
InChIInChI=1S/C25H27FN8O3/c1-14-12-37-13-15(2)34(14)11-22(35)30-19-6-21(23(26)27-9-19)32-25(36)17-4-16-5-20(31-24(16)28-7-17)18-8-29-33(3)10-18/h4-10,14-15H,11-13H2,1-3H3,(H,28,31)(H,30,35)(H,32,36)/t14-,15-/m1/s1
InChIKeyBAFDFCCGQGMBLF-HUUCEWRRSA-N
MW506.54 g/mol
LogP2.80
Rot. Bonds6

About N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170634538) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID170634538
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC NameN-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cnc(F)c(NC(=O)c2cnc3[nH]c(-c4cnn(C)c4)cc3c2)c1
InChIInChI=1S/C25H27FN8O3/c1-14-12-37-13-15(2)34(14)11-22(35)30-19-6-21(23(26)27-9-19)32-25(36)17-4-16-5-20(31-24(16)28-7-17)18-8-29-33(3)10-18/h4-10,14-15H,11-13H2,1-3H3,(H,28,31)(H,30,35)(H,32,36)/t14-,15-/m1/s1
InChIKeyBAFDFCCGQGMBLF-HUUCEWRRSA-N
XLogP2.80
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170634538) is N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is C[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cnc(F)c(NC(=O)c2cnc3[nH]c(-c4cnn(C)c4)cc3c2)c1.
What is the InChIKey of N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is BAFDFCCGQGMBLF-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-14-12-37-13-15(2)34(14)11-22(35)30-19-6-21(23(26)27-9-19)32-25(36)17-4-16-5-20(31-24(16)28-7-17)18-8-29-33(3)10-18/h4-10,14-15H,11-13H2,1-3H3,(H,28,31)(H,30,35)(H,32,36)/t14-,15-/m1/s1.
What are the key properties of N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170634538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).