(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H16F3N5O3 — CID 122090474

IUPAC(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccnc(-n2nccc2NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H16F3N5O3/c1-9-2-4-20-13(6-9)24-12(3-5-21-24)22-15(27)23-7-10(14(25)26)11(8-23)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,22,27)(H,25,26)/t10-,11-/m1/s1
InChIKeyPFPXUMSWAYXQSZ-GHMZBOCLSA-N
MW383.33 g/mol
LogP2.30
Rot. Bonds3

About (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122090474) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122090474
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Name(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccnc(-n2nccc2NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H16F3N5O3/c1-9-2-4-20-13(6-9)24-12(3-5-21-24)22-15(27)23-7-10(14(25)26)11(8-23)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,22,27)(H,25,26)/t10-,11-/m1/s1
InChIKeyPFPXUMSWAYXQSZ-GHMZBOCLSA-N
XLogP2.30
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122090474) is (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccnc(-n2nccc2NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PFPXUMSWAYXQSZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c1-9-2-4-20-13(6-9)24-12(3-5-21-24)22-15(27)23-7-10(14(25)26)11(8-23)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,22,27)(H,25,26)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).