5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H26F5N5O2 — CID 71187095

IUPAC5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2CCCC3)ccc1F
InChIInChI=1S/C30H26F5N5O2/c31-18-10-16(11-19(32)14-18)12-24(27-20(5-3-9-37-27)17-7-8-23(33)22(13-17)30(36)42)38-26(41)15-40-25-6-2-1-4-21(25)28(39-40)29(34)35/h3,5,7-11,13-14,24,29H,1-2,4,6,12,15H2,(H2,36,42)(H,38,41)/t24-/m0/s1
InChIKeyTWIUQWLAJVJFLG-DEOSSOPVSA-N
MW583.56 g/mol
LogP5.38
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71187095) has the molecular formula C30H26F5N5O2 and a molecular weight of 583.56 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71187095
Molecular FormulaC30H26F5N5O2
Molecular Weight583.56 g/mol
Exact Mass583.20
IUPAC Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2CCCC3)ccc1F
InChIInChI=1S/C30H26F5N5O2/c31-18-10-16(11-19(32)14-18)12-24(27-20(5-3-9-37-27)17-7-8-23(33)22(13-17)30(36)42)38-26(41)15-40-25-6-2-1-4-21(25)28(39-40)29(34)35/h3,5,7-11,13-14,24,29H,1-2,4,6,12,15H2,(H2,36,42)(H,38,41)/t24-/m0/s1
InChIKeyTWIUQWLAJVJFLG-DEOSSOPVSA-N
XLogP5.38
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

Safimaltib
CID 134609793
(R)-N-(3-(1h-Indol-3-Yl)-1-Oxo-1-(Pyridin-4-Ylamino)propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4-Carboxamide
CID 72706059
c-Met Inhibitor D6808
CID 165437862
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
3,3'-Difluoro-N-[(2s)-3-(1h-Indol-3-Yl)-1-Oxo-1-(Pyridin-4-Ylamino)propan-2-Yl]biphenyl-4-Carboxamide
CID 71677776
4-[2,5-Bis(Fluoranyl)phenyl]-2-Fluoranyl-N-[(2r)-3-(1h-Indol-3-Yl)-1-Oxidanylidene-1-(Pyridin-4-Ylamino)propan-2-Yl]benzamide
CID 74331697
4-[4-[2,4-Bis(Fluoranyl)phenyl]piperazin-1-Yl]-2-Fluoranyl-N-[(2r)-3-(1h-Indol-3-Yl)-1-Oxidanylidene-1-(Pyridin-4-Ylamino)propan-2-Yl]benzamide
CID 76936779
(R)-N-(3-(1h-Indol-3-Yl)-1-Oxo-1-(Pyridin-4-Ylamino)propan-2-Yl)-4-(4-(3,4-Difluorophenyl)piperazin-1-Yl)-2-Fluorobenzamide
CID 76936801
Nalpha-(2-Fluoro-4-{4-[4-(Trifluoromethyl)phenyl]piperazin-1-Yl}benzoyl)-N-Pyridin-4-Yl-D-Tryptophanamide
CID 77068208
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675376

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71187095) is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2CCCC3)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is TWIUQWLAJVJFLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26F5N5O2/c31-18-10-16(11-19(32)14-18)12-24(27-20(5-3-9-37-27)17-7-8-23(33)22(13-17)30(36)42)38-26(41)15-40-25-6-2-1-4-21(25)28(39-40)29(34)35/h3,5,7-11,13-14,24,29H,1-2,4,6,12,15H2,(H2,36,42)(H,38,41)/t24-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 583.56 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71187095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).