N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

C23H19F3N6O3 — CID 162359404

IUPACN-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESN[C@@H]1COC[C@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C23H19F3N6O3/c24-14-7-29-23(30-8-14)32-9-16(12-2-1-3-15(4-12)35-22(25)26)20-19(32)5-13(6-28-20)21(33)31-18-11-34-10-17(18)27/h1-9,17-18,22H,10-11,27H2,(H,31,33)/t17-,18-/m1/s1
InChIKeyZKMWGQFLHITPFV-QZTJIDSGSA-N
MW484.44 g/mol
LogP2.68
Rot. Bonds6

About N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162359404) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162359404
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC NameN-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESN[C@@H]1COC[C@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C23H19F3N6O3/c24-14-7-29-23(30-8-14)32-9-16(12-2-1-3-15(4-12)35-22(25)26)20-19(32)5-13(6-28-20)21(33)31-18-11-34-10-17(18)27/h1-9,17-18,22H,10-11,27H2,(H,31,33)/t17-,18-/m1/s1
InChIKeyZKMWGQFLHITPFV-QZTJIDSGSA-N
XLogP2.68
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162359404) is N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is N[C@@H]1COC[C@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1.
What is the InChIKey of N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is ZKMWGQFLHITPFV-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c24-14-7-29-23(30-8-14)32-9-16(12-2-1-3-15(4-12)35-22(25)26)20-19(32)5-13(6-28-20)21(33)31-18-11-34-10-17(18)27/h1-9,17-18,22H,10-11,27H2,(H,31,33)/t17-,18-/m1/s1.
What are the key properties of N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-aminooxolan-3-yl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).