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

C27H26ClFN8O4 — CID 71263065

IUPACmethyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nc1N)c1ncc-2[nH]1
InChIInChI=1S/C27H26ClFN8O4/c1-41-27(40)32-14-9-10-15-19(11-14)33-22(38)8-3-2-6-18(25-31-12-20(15)34-25)35-26(39)16-13-37(36-24(16)30)21-7-4-5-17(28)23(21)29/h4-5,7,9-13,18H,2-3,6,8H2,1H3,(H2,30,36)(H,31,34)(H,32,40)(H,33,38)(H,35,39)/t18-/m0/s1
InChIKeyDBEMVTRQTWCNRM-SFHVURJKSA-N
MW581.01 g/mol
LogP4.80
Rot. Bonds4

About methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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 71263065) has the molecular formula C27H26ClFN8O4 and a molecular weight of 581.01 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID71263065
Molecular FormulaC27H26ClFN8O4
Molecular Weight581.01 g/mol
Exact Mass580.17
IUPAC Namemethyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nc1N)c1ncc-2[nH]1
InChIInChI=1S/C27H26ClFN8O4/c1-41-27(40)32-14-9-10-15-19(11-14)33-22(38)8-3-2-6-18(25-31-12-20(15)34-25)35-26(39)16-13-37(36-24(16)30)21-7-4-5-17(28)23(21)29/h4-5,7,9-13,18H,2-3,6,8H2,1H3,(H2,30,36)(H,31,34)(H,32,40)(H,33,38)(H,35,39)/t18-/m0/s1
InChIKeyDBEMVTRQTWCNRM-SFHVURJKSA-N
XLogP4.80
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.01
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 71263065) is methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nc1N)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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 DBEMVTRQTWCNRM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26ClFN8O4/c1-41-27(40)32-14-9-10-15-19(11-14)33-22(38)8-3-2-6-18(25-31-12-20(15)34-25)35-26(39)16-13-37(36-24(16)30)21-7-4-5-17(28)23(21)29/h4-5,7,9-13,18H,2-3,6,8H2,1H3,(H2,30,36)(H,31,34)(H,32,40)(H,33,38)(H,35,39)/t18-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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 581.01 g/mol, XLogP of 4.80, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-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 71263065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).