methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

C29H27ClFN7O4 — CID 71262948

IUPACmethyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC1CC1C[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C29H27ClFN7O4/c1-14-19(12-33-38(14)24-5-3-4-20(30)26(24)31)28(40)37-22-9-15-8-16(15)10-25(39)35-21-11-17(34-29(41)42-2)6-7-18(21)23-13-32-27(22)36-23/h3-7,11-13,15-16,22H,8-10H2,1-2H3,(H,32,36)(H,34,41)(H,35,39)(H,37,40)/t15?,16?,22-/m0/s1
InChIKeyGQSMUZRDJWQOMP-LGHDPPOTSA-N
MW592.03 g/mol
LogP5.38
Rot. Bonds4

About methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (PubChem CID 71262948) has the molecular formula C29H27ClFN7O4 and a molecular weight of 592.03 g/mol. Its IUPAC name is methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
PubChem CID71262948
Molecular FormulaC29H27ClFN7O4
Molecular Weight592.03 g/mol
Exact Mass591.18
IUPAC Namemethyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC1CC1C[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C29H27ClFN7O4/c1-14-19(12-33-38(14)24-5-3-4-20(30)26(24)31)28(40)37-22-9-15-8-16(15)10-25(39)35-21-11-17(34-29(41)42-2)6-7-18(21)23-13-32-27(22)36-23/h3-7,11-13,15-16,22H,8-10H2,1-2H3,(H,32,36)(H,34,41)(H,35,39)(H,37,40)/t15?,16?,22-/m0/s1
InChIKeyGQSMUZRDJWQOMP-LGHDPPOTSA-N
XLogP5.38
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (CID 71262948) is methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC1CC1C[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The InChIKey is GQSMUZRDJWQOMP-LGHDPPOTSA-N. The full InChI is InChI=1S/C29H27ClFN7O4/c1-14-19(12-33-38(14)24-5-3-4-20(30)26(24)31)28(40)37-22-9-15-8-16(15)10-25(39)35-21-11-17(34-29(41)42-2)6-7-18(21)23-13-32-27(22)36-23/h3-7,11-13,15-16,22H,8-10H2,1-2H3,(H,32,36)(H,34,41)(H,35,39)(H,37,40)/t15?,16?,22-/m0/s1.
What are the key properties of methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate has a molecular weight of 592.03 g/mol, XLogP of 5.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is sourced from PubChem (CID 71262948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).