methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C28H25ClF3N7O4 — CID 71263007

IUPACmethyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C28H25ClF3N7O4/c1-14-17(12-34-39(14)22-7-3-5-18(29)23(22)30)25(40)37-19-6-4-10-28(31,32)26(41)38-20-11-15(35-27(42)43-2)8-9-16(20)21-13-33-24(19)36-21/h3,5,7-9,11-13,19H,4,6,10H2,1-2H3,(H,33,36)(H,35,42)(H,37,40)(H,38,41)/t19-/m0/s1
InChIKeySUPLGQSSUCWMJT-IBGZPJMESA-N
MW616.00 g/mol
LogP5.77
Rot. Bonds4

About methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 71263007) has the molecular formula C28H25ClF3N7O4 and a molecular weight of 616.00 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID71263007
Molecular FormulaC28H25ClF3N7O4
Molecular Weight616.00 g/mol
Exact Mass615.16
IUPAC Namemethyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C28H25ClF3N7O4/c1-14-17(12-34-39(14)22-7-3-5-18(29)23(22)30)25(40)37-19-6-4-10-28(31,32)26(41)38-20-11-15(35-27(42)43-2)8-9-16(20)21-13-33-24(19)36-21/h3,5,7-9,11-13,19H,4,6,10H2,1-2H3,(H,33,36)(H,35,42)(H,37,40)(H,38,41)/t19-/m0/s1
InChIKeySUPLGQSSUCWMJT-IBGZPJMESA-N
XLogP5.77
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.00
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 71263007) is methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is SUPLGQSSUCWMJT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25ClF3N7O4/c1-14-17(12-34-39(14)22-7-3-5-18(29)23(22)30)25(40)37-19-6-4-10-28(31,32)26(41)38-20-11-15(35-27(42)43-2)8-9-16(20)21-13-33-24(19)36-21/h3,5,7-9,11-13,19H,4,6,10H2,1-2H3,(H,33,36)(H,35,42)(H,37,40)(H,38,41)/t19-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 616.00 g/mol, XLogP of 5.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 71263007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).