methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C29H26ClFN6O4 — CID 71262977

IUPACmethyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1
InChIInChI=1S/C29H26ClFN6O4/c1-41-29(40)34-19-9-10-20-17-11-12-32-24(13-17)22(6-2-3-8-26(38)35-23(20)14-19)36-28(39)18-15-33-37(16-18)25-7-4-5-21(30)27(25)31/h4-5,7,9-16,22H,2-3,6,8H2,1H3,(H,34,40)(H,35,38)(H,36,39)/t22-/m0/s1
InChIKeyNJWVOSKUWIJVLI-QFIPXVFZSA-N
MW577.02 g/mol
LogP5.89
Rot. Bonds4

About methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 71262977) has the molecular formula C29H26ClFN6O4 and a molecular weight of 577.02 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID71262977
Molecular FormulaC29H26ClFN6O4
Molecular Weight577.02 g/mol
Exact Mass576.17
IUPAC Namemethyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1
InChIInChI=1S/C29H26ClFN6O4/c1-41-29(40)34-19-9-10-20-17-11-12-32-24(13-17)22(6-2-3-8-26(38)35-23(20)14-19)36-28(39)18-15-33-37(16-18)25-7-4-5-21(30)27(25)31/h4-5,7,9-16,22H,2-3,6,8H2,1H3,(H,34,40)(H,35,38)(H,36,39)/t22-/m0/s1
InChIKeyNJWVOSKUWIJVLI-QFIPXVFZSA-N
XLogP5.89
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-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)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 71262977) is methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is NJWVOSKUWIJVLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26ClFN6O4/c1-41-29(40)34-19-9-10-20-17-11-12-32-24(13-17)22(6-2-3-8-26(38)35-23(20)14-19)36-28(39)18-15-33-37(16-18)25-7-4-5-21(30)27(25)31/h4-5,7,9-16,22H,2-3,6,8H2,1H3,(H,34,40)(H,35,38)(H,36,39)/t22-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 577.02 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 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)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 71262977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).