N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C23H22F3N5O2 — CID 168959071

IUPACN-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NC1COc2cc(N3CC4CC(C3)N4)c(F)cc2C1)c1cnc2c(ccn2C(F)F)c1
InChIInChI=1S/C23H22F3N5O2/c24-18-5-13-4-17(11-33-20(13)7-19(18)30-9-15-6-16(10-30)28-15)29-22(32)14-3-12-1-2-31(23(25)26)21(12)27-8-14/h1-3,5,7-8,15-17,23,28H,4,6,9-11H2,(H,29,32)
InChIKeySENQKQFTTAVXKS-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.85
Rot. Bonds4

About N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 168959071) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID168959071
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NC1COc2cc(N3CC4CC(C3)N4)c(F)cc2C1)c1cnc2c(ccn2C(F)F)c1
InChIInChI=1S/C23H22F3N5O2/c24-18-5-13-4-17(11-33-20(13)7-19(18)30-9-15-6-16(10-30)28-15)29-22(32)14-3-12-1-2-31(23(25)26)21(12)27-8-14/h1-3,5,7-8,15-17,23,28H,4,6,9-11H2,(H,29,32)
InChIKeySENQKQFTTAVXKS-UHFFFAOYSA-N
XLogP2.85
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 168959071) is N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is O=C(NC1COc2cc(N3CC4CC(C3)N4)c(F)cc2C1)c1cnc2c(ccn2C(F)F)c1.
What is the InChIKey of N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is SENQKQFTTAVXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-18-5-13-4-17(11-33-20(13)7-19(18)30-9-15-6-16(10-30)28-15)29-22(32)14-3-12-1-2-31(23(25)26)21(12)27-8-14/h1-3,5,7-8,15-17,23,28H,4,6,9-11H2,(H,29,32).
What are the key properties of N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-6-fluoro-3,4-dihydro-2H-chromen-3-yl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 168959071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).