methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate

C16H16F2N6O2S — CID 138724625

IUPACmethyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
SMILESCOC(=O)NC1CC2=C(c3cnn(C(F)F)c3)CN=C(c3nccs3)N2C1
InChIInChI=1S/C16H16F2N6O2S/c1-26-16(25)22-10-4-12-11(9-5-21-24(7-9)15(17)18)6-20-13(23(12)8-10)14-19-2-3-27-14/h2-3,5,7,10,15H,4,6,8H2,1H3,(H,22,25)
InChIKeyFYEWOLSJNLKOKJ-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.34
Rot. Bonds4

About methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate

methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate (PubChem CID 138724625) has the molecular formula C16H16F2N6O2S and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
PubChem CID138724625
Molecular FormulaC16H16F2N6O2S
Molecular Weight394.41 g/mol
Exact Mass394.10
IUPAC Namemethyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
SMILESCOC(=O)NC1CC2=C(c3cnn(C(F)F)c3)CN=C(c3nccs3)N2C1
InChIInChI=1S/C16H16F2N6O2S/c1-26-16(25)22-10-4-12-11(9-5-21-24(7-9)15(17)18)6-20-13(23(12)8-10)14-19-2-3-27-14/h2-3,5,7,10,15H,4,6,8H2,1H3,(H,22,25)
InChIKeyFYEWOLSJNLKOKJ-UHFFFAOYSA-N
XLogP2.34
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate with MolForge

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Related Compounds

ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756625
1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate
CID 142603633
methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757179
4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)spiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,2'-cyclopentane]-1'-amine
CID 139293877
methyl 6-(propan-2-ylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757126
methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
CID 155380762
(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 155382939
methyl 6-(aminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756198
methyl 6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756684
1-chloro-3-fluorobenzene;2-[4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methoxyspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole
CID 142603525
1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
CID 126757106
methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757275

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
The IUPAC name of methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate (CID 138724625) is methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate is COC(=O)NC1CC2=C(c3cnn(C(F)F)c3)CN=C(c3nccs3)N2C1.
What is the InChIKey of methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
The InChIKey is FYEWOLSJNLKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2S/c1-26-16(25)22-10-4-12-11(9-5-21-24(7-9)15(17)18)6-20-13(23(12)8-10)14-19-2-3-27-14/h2-3,5,7,10,15H,4,6,8H2,1H3,(H,22,25).
What are the key properties of methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate has a molecular weight of 394.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 138724625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).