N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide

C26H27F3N6O3 — CID 174257362

About N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide

N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide (PubChem CID 174257362) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide
• PubChem CID: 174257362
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1c2c(nn1CCC1CC1)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O)c1ncccn1
• InChI: InChI=1S/C26H27F3N6O3/c27-26(28,29)15-38-19-4-1-3-17(13-19)7-8-18-14-20-21(24(36)32-18)23(35(34-20)12-9-16-5-6-16)33-25(37)22-30-10-2-11-31-22/h1-4,10-11,13,16,18H,5-9,12,14-15H2,(H,32,36)(H,33,37)/t18-/m0/s1
• InChIKey: WWWILAGOQYKTJW-SFHVURJKSA-N
• XLogP: 3.95
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide?

The IUPAC name of N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide (CID 174257362) is N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide is O=C(Nc1c2c(nn1CCC1CC1)C[C@H](CCc1cccc(OCC(F)(F)F)c1)NC2=O)c1ncccn1.

What is the InChIKey of N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide?

The InChIKey is WWWILAGOQYKTJW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)15-38-19-4-1-3-17(13-19)7-8-18-14-20-21(24(36)32-18)23(35(34-20)12-9-16-5-6-16)33-25(37)22-30-10-2-11-31-22/h1-4,10-11,13,16,18H,5-9,12,14-15H2,(H,32,36)(H,33,37)/t18-/m0/s1.

What are the key properties of N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide?

N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 174257362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).