(3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C29H27F3N6O2S — CID 71190840

IUPAC(3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccnc(C(F)(F)F)c3)c2c1)[C@@H]1CCN(CC(=O)N2CC=C(c3ccsc3)CC2)C1
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)25-13-19(3-8-33-25)27-23-14-22(1-2-24(23)35-36-27)34-28(40)20-4-9-37(15-20)16-26(39)38-10-5-18(6-11-38)21-7-12-41-17-21/h1-3,5,7-8,12-14,17,20H,4,6,9-11,15-16H2,(H,34,40)(H,35,36)/t20-/m1/s1
InChIKeyIJNMPIOVHUGHJV-HXUWFJFHSA-N
MW580.64 g/mol
LogP5.28
Rot. Bonds6

About (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 71190840) has the molecular formula C29H27F3N6O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID71190840
Molecular FormulaC29H27F3N6O2S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name(3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccnc(C(F)(F)F)c3)c2c1)[C@@H]1CCN(CC(=O)N2CC=C(c3ccsc3)CC2)C1
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)25-13-19(3-8-33-25)27-23-14-22(1-2-24(23)35-36-27)34-28(40)20-4-9-37(15-20)16-26(39)38-10-5-18(6-11-38)21-7-12-41-17-21/h1-3,5,7-8,12-14,17,20H,4,6,9-11,15-16H2,(H,34,40)(H,35,36)/t20-/m1/s1
InChIKeyIJNMPIOVHUGHJV-HXUWFJFHSA-N
XLogP5.28
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 71190840) is (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccnc(C(F)(F)F)c3)c2c1)[C@@H]1CCN(CC(=O)N2CC=C(c3ccsc3)CC2)C1.
What is the InChIKey of (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is IJNMPIOVHUGHJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27F3N6O2S/c30-29(31,32)25-13-19(3-8-33-25)27-23-14-22(1-2-24(23)35-36-27)34-28(40)20-4-9-37(15-20)16-26(39)38-10-5-18(6-11-38)21-7-12-41-17-21/h1-3,5,7-8,12-14,17,20H,4,6,9-11,15-16H2,(H,34,40)(H,35,36)/t20-/m1/s1.
What are the key properties of (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-oxo-2-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71190840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).