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

C24H21F3N6O2 — CID 162359082

IUPACN-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESN[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C24H21F3N6O2/c25-15-10-30-24(31-11-15)33-12-17(13-3-1-4-16(7-13)35-23(26)27)21-20(33)8-14(9-29-21)22(34)32-19-6-2-5-18(19)28/h1,3-4,7-12,18-19,23H,2,5-6,28H2,(H,32,34)/t18-,19-/m1/s1
InChIKeyQDOXVPUMDKJRNX-RTBURBONSA-N
MW482.47 g/mol
LogP3.83
Rot. Bonds6

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

N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162359082) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162359082
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC NameN-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESN[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C24H21F3N6O2/c25-15-10-30-24(31-11-15)33-12-17(13-3-1-4-16(7-13)35-23(26)27)21-20(33)8-14(9-29-21)22(34)32-19-6-2-5-18(19)28/h1,3-4,7-12,18-19,23H,2,5-6,28H2,(H,32,34)/t18-,19-/m1/s1
InChIKeyQDOXVPUMDKJRNX-RTBURBONSA-N
XLogP3.83
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162359082) is N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is N[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1.
What is the InChIKey of N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is QDOXVPUMDKJRNX-RTBURBONSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c25-15-10-30-24(31-11-15)33-12-17(13-3-1-4-16(7-13)35-23(26)27)21-20(33)8-14(9-29-21)22(34)32-19-6-2-5-18(19)28/h1,3-4,7-12,18-19,23H,2,5-6,28H2,(H,32,34)/t18-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 482.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).