(3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid

C21H18ClF3N4O3 — CID 73293785

IUPAC(3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1CN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC[C@@H]1C(=O)O
InChIInChI=1S/C21H18ClF3N4O3/c1-11-10-28(9-7-12(11)20(31)32)18-17-15(6-3-8-26-17)29(27-18)19(30)16-13(21(23,24)25)4-2-5-14(16)22/h2-6,8,11-12H,7,9-10H2,1H3,(H,31,32)/t11-,12+/m1/s1
InChIKeyISDKTCVXMDUBBV-NEPJUHHUSA-N
MW466.85 g/mol
LogP4.34
Rot. Bonds3

About (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid

(3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 73293785) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid
PubChem CID73293785
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name(3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1CN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC[C@@H]1C(=O)O
InChIInChI=1S/C21H18ClF3N4O3/c1-11-10-28(9-7-12(11)20(31)32)18-17-15(6-3-8-26-17)29(27-18)19(30)16-13(21(23,24)25)4-2-5-14(16)22/h2-6,8,11-12H,7,9-10H2,1H3,(H,31,32)/t11-,12+/m1/s1
InChIKeyISDKTCVXMDUBBV-NEPJUHHUSA-N
XLogP4.34
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid (CID 73293785) is (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid is C[C@@H]1CN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is ISDKTCVXMDUBBV-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-11-10-28(9-7-12(11)20(31)32)18-17-15(6-3-8-26-17)29(27-18)19(30)16-13(21(23,24)25)4-2-5-14(16)22/h2-6,8,11-12H,7,9-10H2,1H3,(H,31,32)/t11-,12+/m1/s1.
What are the key properties of (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid?
(3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 466.85 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 73293785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).