6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H21F3N4O3S — CID 118045065

IUPAC6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)s1
InChIInChI=1S/C22H21F3N4O3S/c1-13-26-10-19(33-13)18-8-15(9-27-20(18)29-7-6-14(11-29)12-30)21(31)28-16-2-4-17(5-3-16)32-22(23,24)25/h2-5,8-10,14,30H,6-7,11-12H2,1H3,(H,28,31)/t14-/m0/s1
InChIKeyYVNHSZYGEWWXAF-AWEZNQCLSA-N
MW478.50 g/mol
LogP4.48
Rot. Bonds6

About 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118045065) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118045065
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)s1
InChIInChI=1S/C22H21F3N4O3S/c1-13-26-10-19(33-13)18-8-15(9-27-20(18)29-7-6-14(11-29)12-30)21(31)28-16-2-4-17(5-3-16)32-22(23,24)25/h2-5,8-10,14,30H,6-7,11-12H2,1H3,(H,28,31)/t14-/m0/s1
InChIKeyYVNHSZYGEWWXAF-AWEZNQCLSA-N
XLogP4.48
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118045065) is 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)s1.
What is the InChIKey of 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is YVNHSZYGEWWXAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-13-26-10-19(33-13)18-8-15(9-27-20(18)29-7-6-14(11-29)12-30)21(31)28-16-2-4-17(5-3-16)32-22(23,24)25/h2-5,8-10,14,30H,6-7,11-12H2,1H3,(H,28,31)/t14-/m0/s1.
What are the key properties of 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118045065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).