N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C32H31F5N6O — CID 71187018

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(N2CCCC2)nc1
InChIInChI=1S/C32H31F5N6O/c33-22-14-20(15-23(34)17-22)16-26(40-29(44)19-43-27-8-2-1-6-25(27)31(41-43)32(35,36)37)30-24(7-5-11-38-30)21-9-10-28(39-18-21)42-12-3-4-13-42/h5,7,9-11,14-15,17-18,26H,1-4,6,8,12-13,16,19H2,(H,40,44)/t26-/m0/s1
InChIKeyRSXJIGGCGVUJBF-SANMLTNESA-N
MW610.63 g/mol
LogP6.22
Rot. Bonds8

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71187018) has the molecular formula C32H31F5N6O and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID71187018
Molecular FormulaC32H31F5N6O
Molecular Weight610.63 g/mol
Exact Mass610.25
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(N2CCCC2)nc1
InChIInChI=1S/C32H31F5N6O/c33-22-14-20(15-23(34)17-22)16-26(40-29(44)19-43-27-8-2-1-6-25(27)31(41-43)32(35,36)37)30-24(7-5-11-38-30)21-9-10-28(39-18-21)42-12-3-4-13-42/h5,7,9-11,14-15,17-18,26H,1-4,6,8,12-13,16,19H2,(H,40,44)/t26-/m0/s1
InChIKeyRSXJIGGCGVUJBF-SANMLTNESA-N
XLogP6.22
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71187018) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(N2CCCC2)nc1.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is RSXJIGGCGVUJBF-SANMLTNESA-N. The full InChI is InChI=1S/C32H31F5N6O/c33-22-14-20(15-23(34)17-22)16-26(40-29(44)19-43-27-8-2-1-6-25(27)31(41-43)32(35,36)37)30-24(7-5-11-38-30)21-9-10-28(39-18-21)42-12-3-4-13-42/h5,7,9-11,14-15,17-18,26H,1-4,6,8,12-13,16,19H2,(H,40,44)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 610.63 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71187018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).