tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H25F4N5O4 — CID 123242058

IUPACtert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F4N5O4/c1-21(2,3)35-20(33)31-11-14(23)6-16(31)18(32)28-7-12-5-15(27-10-17(12)34-4)13-8-29-19(30-9-13)22(24,25)26/h5,8-10,14,16H,6-7,11H2,1-4H3,(H,28,32)
InChIKeyOOCKCSOTIZZQPX-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123242058) has the molecular formula C22H25F4N5O4 and a molecular weight of 499.47 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID123242058
Molecular FormulaC22H25F4N5O4
Molecular Weight499.47 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F4N5O4/c1-21(2,3)35-20(33)31-11-14(23)6-16(31)18(32)28-7-12-5-15(27-10-17(12)34-4)13-8-29-19(30-9-13)22(24,25)26/h5,8-10,14,16H,6-7,11H2,1-4H3,(H,28,32)
InChIKeyOOCKCSOTIZZQPX-UHFFFAOYSA-N
XLogP3.53
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)pyridin-3-yl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 86304302
1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)pyridin-3-yl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 86304303
(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 89490009
5-[2,6-Bis[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117688500
1-[6-[6-Amino-5-(difluoromethoxy)pyridin-3-yl]-2-ethylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 117688722
3-(Difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[3-[methyl(oxolan-3-yl)amino]azetidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688751
3-(Difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[3-(2,2-dimethylmorpholin-4-yl)azetidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688797
3-(Difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688801
1-[1-[6-[6-Amino-5-(difluoromethoxy)pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]azetidin-3-yl]piperidin-2-one
CID 117688810
3-(Difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688824
1-[6-[6-Amino-5-(difluoromethoxy)pyridin-3-yl]-2-cyclopropylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 117688837
1-[1-[6-[6-Amino-5-(difluoromethoxy)pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]azetidin-3-yl]pyrrolidin-2-one
CID 117688878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123242058) is tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OOCKCSOTIZZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O4/c1-21(2,3)35-20(33)31-11-14(23)6-16(31)18(32)28-7-12-5-15(27-10-17(12)34-4)13-8-29-19(30-9-13)22(24,25)26/h5,8-10,14,16H,6-7,11H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 499.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123242058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).