4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C21H21ClF3N5O3 — CID 71042956

IUPAC4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(N3C[C@@H](O)[C@@H](O)C3)cc2Cl)CC1
InChIInChI=1S/C21H21ClF3N5O3/c22-15-7-14(30-10-16(31)17(32)11-30)9-27-19(15)12-3-5-29(6-4-12)20(33)28-18-2-1-13(8-26-18)21(23,24)25/h1-3,7-9,16-17,31-32H,4-6,10-11H2,(H,26,28,33)/t16-,17+
InChIKeySUYMHZMHBCLZHB-CALCHBBNSA-N
MW483.88 g/mol
LogP3.01
Rot. Bonds3

About 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71042956) has the molecular formula C21H21ClF3N5O3 and a molecular weight of 483.88 g/mol. Its IUPAC name is 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID71042956
Molecular FormulaC21H21ClF3N5O3
Molecular Weight483.88 g/mol
Exact Mass483.13
IUPAC Name4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(N3C[C@@H](O)[C@@H](O)C3)cc2Cl)CC1
InChIInChI=1S/C21H21ClF3N5O3/c22-15-7-14(30-10-16(31)17(32)11-30)9-27-19(15)12-3-5-29(6-4-12)20(33)28-18-2-1-13(8-26-18)21(23,24)25/h1-3,7-9,16-17,31-32H,4-6,10-11H2,(H,26,28,33)/t16-,17+
InChIKeySUYMHZMHBCLZHB-CALCHBBNSA-N
XLogP3.01
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71042956) is 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(N3C[C@@H](O)[C@@H](O)C3)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is SUYMHZMHBCLZHB-CALCHBBNSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3/c22-15-7-14(30-10-16(31)17(32)11-30)9-27-19(15)12-3-5-29(6-4-12)20(33)28-18-2-1-13(8-26-18)21(23,24)25/h1-3,7-9,16-17,31-32H,4-6,10-11H2,(H,26,28,33)/t16-,17+.
What are the key properties of 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 483.88 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71042956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).