N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide

C17H17F2N3O — CID 70028625

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(-c2ccc(F)c(F)c2)[nH]1
InChIInChI=1S/C17H17F2N3O/c18-11-3-1-9(7-12(11)19)13-5-6-15(21-13)17(23)22-16-8-10-2-4-14(16)20-10/h1,3,5-7,10,14,16,20-21H,2,4,8H2,(H,22,23)/t10-,14+,16-/m1/s1
InChIKeyGPVXSPBCBWIKAR-FUEDEBDSSA-N
MW317.34 g/mol
LogP2.58
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 70028625) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide
PubChem CID70028625
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(-c2ccc(F)c(F)c2)[nH]1
InChIInChI=1S/C17H17F2N3O/c18-11-3-1-9(7-12(11)19)13-5-6-15(21-13)17(23)22-16-8-10-2-4-14(16)20-10/h1,3,5-7,10,14,16,20-21H,2,4,8H2,(H,22,23)/t10-,14+,16-/m1/s1
InChIKeyGPVXSPBCBWIKAR-FUEDEBDSSA-N
XLogP2.58
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide (CID 70028625) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(-c2ccc(F)c(F)c2)[nH]1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is GPVXSPBCBWIKAR-FUEDEBDSSA-N. The full InChI is InChI=1S/C17H17F2N3O/c18-11-3-1-9(7-12(11)19)13-5-6-15(21-13)17(23)22-16-8-10-2-4-14(16)20-10/h1,3,5-7,10,14,16,20-21H,2,4,8H2,(H,22,23)/t10-,14+,16-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70028625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).