1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide

C26H26ClF2N7O5S — CID 155143873

IUPAC1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOc1ccnc2c1OC[C@@H](c1ccc(F)cc1F)n1c(NS(=O)(=O)C(C)C(OC(C)C)c3ncc(Cl)cn3)nnc1-2
InChIInChI=1S/C26H26ClF2N7O5S/c1-13(2)41-22(24-31-10-15(27)11-32-24)14(3)42(37,38)35-26-34-33-25-21-23(20(39-4)7-8-30-21)40-12-19(36(25)26)17-6-5-16(28)9-18(17)29/h5-11,13-14,19,22H,12H2,1-4H3,(H,34,35)/t14?,19-,22?/m0/s1
InChIKeyUEVCGAQHVFRYQW-AGGMIZPZSA-N
MW622.05 g/mol
LogP4.35
Rot. Bonds9

About 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155143873) has the molecular formula C26H26ClF2N7O5S and a molecular weight of 622.05 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID155143873
Molecular FormulaC26H26ClF2N7O5S
Molecular Weight622.05 g/mol
Exact Mass621.14
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOc1ccnc2c1OC[C@@H](c1ccc(F)cc1F)n1c(NS(=O)(=O)C(C)C(OC(C)C)c3ncc(Cl)cn3)nnc1-2
InChIInChI=1S/C26H26ClF2N7O5S/c1-13(2)41-22(24-31-10-15(27)11-32-24)14(3)42(37,38)35-26-34-33-25-21-23(20(39-4)7-8-30-21)40-12-19(36(25)26)17-6-5-16(28)9-18(17)29/h5-11,13-14,19,22H,12H2,1-4H3,(H,34,35)/t14?,19-,22?/m0/s1
InChIKeyUEVCGAQHVFRYQW-AGGMIZPZSA-N
XLogP4.35
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.05
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 155143873) is 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide is COc1ccnc2c1OC[C@@H](c1ccc(F)cc1F)n1c(NS(=O)(=O)C(C)C(OC(C)C)c3ncc(Cl)cn3)nnc1-2.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is UEVCGAQHVFRYQW-AGGMIZPZSA-N. The full InChI is InChI=1S/C26H26ClF2N7O5S/c1-13(2)41-22(24-31-10-15(27)11-32-24)14(3)42(37,38)35-26-34-33-25-21-23(20(39-4)7-8-30-21)40-12-19(36(25)26)17-6-5-16(28)9-18(17)29/h5-11,13-14,19,22H,12H2,1-4H3,(H,34,35)/t14?,19-,22?/m0/s1.
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?
1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 622.05 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 155143873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).