N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C33H30F5N5O2 — CID 71204429

IUPACN-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C33H30F5N5O2/c34-22-13-19(14-23(35)17-22)15-27(41-29(44)18-43-28-9-2-1-7-26(28)31(42-43)33(36,37)38)30-25(8-4-12-39-30)20-5-3-6-21(16-20)32(45)40-24-10-11-24/h3-6,8,12-14,16-17,24,27H,1-2,7,9-11,15,18H2,(H,40,45)(H,41,44)/t27-/m0/s1
InChIKeyIYZMTNFCTYXGJB-MHZLTWQESA-N
MW623.63 g/mol
LogP6.11
Rot. Bonds9

About N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71204429) has the molecular formula C33H30F5N5O2 and a molecular weight of 623.63 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71204429
Molecular FormulaC33H30F5N5O2
Molecular Weight623.63 g/mol
Exact Mass623.23
IUPAC NameN-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C33H30F5N5O2/c34-22-13-19(14-23(35)17-22)15-27(41-29(44)18-43-28-9-2-1-7-26(28)31(42-43)33(36,37)38)30-25(8-4-12-39-30)20-5-3-6-21(16-20)32(45)40-24-10-11-24/h3-6,8,12-14,16-17,24,27H,1-2,7,9-11,15,18H2,(H,40,45)(H,41,44)/t27-/m0/s1
InChIKeyIYZMTNFCTYXGJB-MHZLTWQESA-N
XLogP6.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71204429) is N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is IYZMTNFCTYXGJB-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30F5N5O2/c34-22-13-19(14-23(35)17-22)15-27(41-29(44)18-43-28-9-2-1-7-26(28)31(42-43)33(36,37)38)30-25(8-4-12-39-30)20-5-3-6-21(16-20)32(45)40-24-10-11-24/h3-6,8,12-14,16-17,24,27H,1-2,7,9-11,15,18H2,(H,40,45)(H,41,44)/t27-/m0/s1.
What are the key properties of N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 623.63 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71204429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).