(2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H21F3N6O3S — CID 166314321

IUPAC(2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C[C@H]1CCCN1C(=O)Nc1nc(-c2cccnc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6OS.C2HF3O2/c1-23-9-7-20-16(23)10-14-5-3-8-24(14)18(25)22-17-21-15(12-26-17)13-4-2-6-19-11-13;3-2(4,5)1(6)7/h2,4,6-7,9,11-12,14H,3,5,8,10H2,1H3,(H,21,22,25);(H,6,7)/t14-;/m1./s1
InChIKeySCHMSRCZUFYRSI-PFEQFJNWSA-N
MW482.49 g/mol
LogP3.81
Rot. Bonds4

About (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166314321) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166314321
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC Name(2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C[C@H]1CCCN1C(=O)Nc1nc(-c2cccnc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6OS.C2HF3O2/c1-23-9-7-20-16(23)10-14-5-3-8-24(14)18(25)22-17-21-15(12-26-17)13-4-2-6-19-11-13;3-2(4,5)1(6)7/h2,4,6-7,9,11-12,14H,3,5,8,10H2,1H3,(H,21,22,25);(H,6,7)/t14-;/m1./s1
InChIKeySCHMSRCZUFYRSI-PFEQFJNWSA-N
XLogP3.81
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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4-propyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 71936882
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CID 97090370
1-(3-phenoxypropanoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856174
1-(benzenesulfonyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
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2-tert-butylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
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4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 78875156
3-phenoxy-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 110441097
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 111859078
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 166314321) is (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1C[C@H]1CCCN1C(=O)Nc1nc(-c2cccnc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SCHMSRCZUFYRSI-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H20N6OS.C2HF3O2/c1-23-9-7-20-16(23)10-14-5-3-8-24(14)18(25)22-17-21-15(12-26-17)13-4-2-6-19-11-13;3-2(4,5)1(6)7/h2,4,6-7,9,11-12,14H,3,5,8,10H2,1H3,(H,21,22,25);(H,6,7)/t14-;/m1./s1.
What are the key properties of (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methylimidazol-2-yl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).