(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide

C23H19F4N5O — CID 169176360

IUPAC(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(-c2ncc(F)cn2)c1)[C@@H]1C[C@@H]2CC[C@@H]2N1c1ccccn1
InChIInChI=1S/C23H19F4N5O/c24-14-11-29-21(30-12-14)16-10-15(5-6-17(16)23(25,26)27)31-22(33)19-9-13-4-7-18(13)32(19)20-3-1-2-8-28-20/h1-3,5-6,8,10-13,18-19H,4,7,9H2,(H,31,33)/t13-,18-,19-/m0/s1
InChIKeyJUWJYVUIQWSXKZ-AGRHKRQWSA-N
MW457.43 g/mol
LogP4.69
Rot. Bonds4

About (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide

(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 169176360) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID169176360
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
IUPAC Name(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(-c2ncc(F)cn2)c1)[C@@H]1C[C@@H]2CC[C@@H]2N1c1ccccn1
InChIInChI=1S/C23H19F4N5O/c24-14-11-29-21(30-12-14)16-10-15(5-6-17(16)23(25,26)27)31-22(33)19-9-13-4-7-18(13)32(19)20-3-1-2-8-28-20/h1-3,5-6,8,10-13,18-19H,4,7,9H2,(H,31,33)/t13-,18-,19-/m0/s1
InChIKeyJUWJYVUIQWSXKZ-AGRHKRQWSA-N
XLogP4.69
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide (CID 169176360) is (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(-c2ncc(F)cn2)c1)[C@@H]1C[C@@H]2CC[C@@H]2N1c1ccccn1.
What is the InChIKey of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is JUWJYVUIQWSXKZ-AGRHKRQWSA-N. The full InChI is InChI=1S/C23H19F4N5O/c24-14-11-29-21(30-12-14)16-10-15(5-6-17(16)23(25,26)27)31-22(33)19-9-13-4-7-18(13)32(19)20-3-1-2-8-28-20/h1-3,5-6,8,10-13,18-19H,4,7,9H2,(H,31,33)/t13-,18-,19-/m0/s1.
What are the key properties of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-pyridin-2-yl-2-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 169176360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).