N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide

C23H29FN6O3 — CID 90155249

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2cnc3[nH]ccc3c2)cc1NC1CCOCC1
InChIInChI=1S/C23H29FN6O3/c1-23(2,32)19(24)13-28-22(31)17-12-26-20(10-18(17)29-15-4-7-33-8-5-15)30-16-9-14-3-6-25-21(14)27-11-16/h3,6,9-12,15,19,32H,4-5,7-8,13H2,1-2H3,(H,25,27)(H,28,31)(H2,26,29,30)/t19-/m1/s1
InChIKeyDGNPFAYQQABGEJ-LJQANCHMSA-N
MW456.52 g/mol
LogP3.13
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide (PubChem CID 90155249) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide
PubChem CID90155249
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2cnc3[nH]ccc3c2)cc1NC1CCOCC1
InChIInChI=1S/C23H29FN6O3/c1-23(2,32)19(24)13-28-22(31)17-12-26-20(10-18(17)29-15-4-7-33-8-5-15)30-16-9-14-3-6-25-21(14)27-11-16/h3,6,9-12,15,19,32H,4-5,7-8,13H2,1-2H3,(H,25,27)(H,28,31)(H2,26,29,30)/t19-/m1/s1
InChIKeyDGNPFAYQQABGEJ-LJQANCHMSA-N
XLogP3.13
TPSA124.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide (CID 90155249) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2cnc3[nH]ccc3c2)cc1NC1CCOCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The InChIKey is DGNPFAYQQABGEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-23(2,32)19(24)13-28-22(31)17-12-26-20(10-18(17)29-15-4-7-33-8-5-15)30-16-9-14-3-6-25-21(14)27-11-16/h3,6,9-12,15,19,32H,4-5,7-8,13H2,1-2H3,(H,25,27)(H,28,31)(H2,26,29,30)/t19-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).