N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide

C16H15F3N6O2S — CID 151770511

IUPACN-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)cs1
InChIInChI=1S/C16H15F3N6O2S/c1-2-12(26)24-15-23-11(8-28-15)13(27)25-4-3-10(7-25)22-14-20-5-9(6-21-14)16(17,18)19/h2,5-6,8,10H,1,3-4,7H2,(H,20,21,22)(H,23,24,26)/t10-/m1/s1
InChIKeyRSMDTXWYRFXKRV-SNVBAGLBSA-N
MW412.40 g/mol
LogP2.40
Rot. Bonds5

About N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide

N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 151770511) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID151770511
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC NameN-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)cs1
InChIInChI=1S/C16H15F3N6O2S/c1-2-12(26)24-15-23-11(8-28-15)13(27)25-4-3-10(7-25)22-14-20-5-9(6-21-14)16(17,18)19/h2,5-6,8,10H,1,3-4,7H2,(H,20,21,22)(H,23,24,26)/t10-/m1/s1
InChIKeyRSMDTXWYRFXKRV-SNVBAGLBSA-N
XLogP2.40
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,3-Difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone
CID 130419639
US10894788, Example 94
CID 150373787
N-[4-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 56802316
N-(4,4-difluorocyclohexyl)-2-[2-methyl-1-(pyrimidine-5-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
CID 137643314
N-(2-amino-2-oxoethyl)-2-(pyrimidin-2-ylamino)thiazole-4-carboxamide
CID 49670093
N,2-Dimethyl-N-{[2-(methylamino)pyrimidin-5-YL]methyl}-1,3-thiazole-4-carboxamide
CID 50948058
N-prop-2-enyl-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 72151833
N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 126785255
(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 118969945
N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 153314082
N-(aminomethyl)-2-(prop-2-enoylamino)-N-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1,3-thiazole-4-carboxamide
CID 156028461
N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 156310850

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 151770511) is N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc(C(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)cs1.
What is the InChIKey of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is RSMDTXWYRFXKRV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-2-12(26)24-15-23-11(8-28-15)13(27)25-4-3-10(7-25)22-14-20-5-9(6-21-14)16(17,18)19/h2,5-6,8,10H,1,3-4,7H2,(H,20,21,22)(H,23,24,26)/t10-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 412.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 151770511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).