5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

C20H17ClF3N7OS — CID 134207724

IUPAC5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cc(C(F)(F)F)ncc5Cl)C4)sc3n2n1
InChIInChI=1S/C20H17ClF3N7OS/c1-8-3-14-27-9(2)29-31(14)19-15(8)16(25)17(33-19)18(32)28-10-6-30(7-10)12-4-13(20(22,23)24)26-5-11(12)21/h3-5,10H,6-7,25H2,1-2H3,(H,28,32)
InChIKeyQURJEMXJGMGFOD-UHFFFAOYSA-N
MW495.92 g/mol
LogP3.83
Rot. Bonds3

About 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (PubChem CID 134207724) has the molecular formula C20H17ClF3N7OS and a molecular weight of 495.92 g/mol. Its IUPAC name is 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
PubChem CID134207724
Molecular FormulaC20H17ClF3N7OS
Molecular Weight495.92 g/mol
Exact Mass495.09
IUPAC Name5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cc(C(F)(F)F)ncc5Cl)C4)sc3n2n1
InChIInChI=1S/C20H17ClF3N7OS/c1-8-3-14-27-9(2)29-31(14)19-15(8)16(25)17(33-19)18(32)28-10-6-30(7-10)12-4-13(20(22,23)24)26-5-11(12)21/h3-5,10H,6-7,25H2,1-2H3,(H,28,32)
InChIKeyQURJEMXJGMGFOD-UHFFFAOYSA-N
XLogP3.83
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The IUPAC name of 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (CID 134207724) is 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The canonical SMILES for 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cc(C(F)(F)F)ncc5Cl)C4)sc3n2n1.
What is the InChIKey of 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The InChIKey is QURJEMXJGMGFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7OS/c1-8-3-14-27-9(2)29-31(14)19-15(8)16(25)17(33-19)18(32)28-10-6-30(7-10)12-4-13(20(22,23)24)26-5-11(12)21/h3-5,10H,6-7,25H2,1-2H3,(H,28,32).
What are the key properties of 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide has a molecular weight of 495.92 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 134207724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).