[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate

C17H11ClF2N6O2S — CID 71134291

IUPAC[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
SMILESCc1nc(-c2nc(Cl)cs2)ncc1OC(=O)Nn1cc(C(F)F)c2ccncc21
InChIInChI=1S/C17H11ClF2N6O2S/c1-8-12(5-22-15(23-8)16-24-13(18)7-29-16)28-17(27)25-26-6-10(14(19)20)9-2-3-21-4-11(9)26/h2-7,14H,1H3,(H,25,27)
InChIKeyBVQRURUYYWICHZ-UHFFFAOYSA-N
MW436.83 g/mol
LogP4.59
Rot. Bonds4

About [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate

[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate (PubChem CID 71134291) has the molecular formula C17H11ClF2N6O2S and a molecular weight of 436.83 g/mol. Its IUPAC name is [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate.

Molecular Properties

Compound Name[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
PubChem CID71134291
Molecular FormulaC17H11ClF2N6O2S
Molecular Weight436.83 g/mol
Exact Mass436.03
IUPAC Name[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
SMILESCc1nc(-c2nc(Cl)cs2)ncc1OC(=O)Nn1cc(C(F)F)c2ccncc21
InChIInChI=1S/C17H11ClF2N6O2S/c1-8-12(5-22-15(23-8)16-24-13(18)7-29-16)28-17(27)25-26-6-10(14(19)20)9-2-3-21-4-11(9)26/h2-7,14H,1H3,(H,25,27)
InChIKeyBVQRURUYYWICHZ-UHFFFAOYSA-N
XLogP4.59
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
The IUPAC name of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate (CID 71134291) is [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate.
What is the SMILES notation for [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
The canonical SMILES for [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate is Cc1nc(-c2nc(Cl)cs2)ncc1OC(=O)Nn1cc(C(F)F)c2ccncc21.
What is the InChIKey of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
The InChIKey is BVQRURUYYWICHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6O2S/c1-8-12(5-22-15(23-8)16-24-13(18)7-29-16)28-17(27)25-26-6-10(14(19)20)9-2-3-21-4-11(9)26/h2-7,14H,1H3,(H,25,27).
What are the key properties of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate?
[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate has a molecular weight of 436.83 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-[3-(difluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate is sourced from PubChem (CID 71134291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).