4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid

C19H17F3N6O3 — CID 177051107

IUPAC4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2nn(-c3ccnc(C(=O)O)c3)cc21
InChIInChI=1S/C19H17F3N6O3/c1-27-15(8-16(26-27)19(20,21)22)17(29)24-12-3-2-4-13-11(12)9-28(25-13)10-5-6-23-14(7-10)18(30)31/h5-9,12H,2-4H2,1H3,(H,24,29)(H,30,31)/t12-/m0/s1
InChIKeySWOTXTFXKNBMPI-LBPRGKRZSA-N
MW434.38 g/mol
LogP2.53
Rot. Bonds4

About 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid

4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 177051107) has the molecular formula C19H17F3N6O3 and a molecular weight of 434.38 g/mol. Its IUPAC name is 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid
PubChem CID177051107
Molecular FormulaC19H17F3N6O3
Molecular Weight434.38 g/mol
Exact Mass434.13
IUPAC Name4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2nn(-c3ccnc(C(=O)O)c3)cc21
InChIInChI=1S/C19H17F3N6O3/c1-27-15(8-16(26-27)19(20,21)22)17(29)24-12-3-2-4-13-11(12)9-28(25-13)10-5-6-23-14(7-10)18(30)31/h5-9,12H,2-4H2,1H3,(H,24,29)(H,30,31)/t12-/m0/s1
InChIKeySWOTXTFXKNBMPI-LBPRGKRZSA-N
XLogP2.53
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid (CID 177051107) is 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid is Cn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2nn(-c3ccnc(C(=O)O)c3)cc21.
What is the InChIKey of 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is SWOTXTFXKNBMPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N6O3/c1-27-15(8-16(26-27)19(20,21)22)17(29)24-12-3-2-4-13-11(12)9-28(25-13)10-5-6-23-14(7-10)18(30)31/h5-9,12H,2-4H2,1H3,(H,24,29)(H,30,31)/t12-/m0/s1.
What are the key properties of 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid?
4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 434.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydroindazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177051107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).