1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide

C30H29ClFN5O3 — CID 71262946

IUPAC1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(CO)ccc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C30H29ClFN5O3/c1-17-5-3-7-24(35-30(40)22-15-34-37(18(22)2)27-8-4-6-23(31)28(27)32)26-14-20(11-12-33-26)21-10-9-19(16-38)13-25(21)36-29(17)39/h4,6,8-15,17,24,38H,3,5,7,16H2,1-2H3,(H,35,40)(H,36,39)/t17-,24+/m1/s1
InChIKeyODQYTMMTDODRAR-OSPHWJPCSA-N
MW562.05 g/mol
LogP5.76
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 71262946) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide
PubChem CID71262946
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(CO)ccc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C30H29ClFN5O3/c1-17-5-3-7-24(35-30(40)22-15-34-37(18(22)2)27-8-4-6-23(31)28(27)32)26-14-20(11-12-33-26)21-10-9-19(16-38)13-25(21)36-29(17)39/h4,6,8-15,17,24,38H,3,5,7,16H2,1-2H3,(H,35,40)(H,36,39)/t17-,24+/m1/s1
InChIKeyODQYTMMTDODRAR-OSPHWJPCSA-N
XLogP5.76
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide
CID 78056962
methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
CID 149296382
methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 147468505
methyl N-[(10R,12R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-12-hydroxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71263000
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 71262973
methyl N-[14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 78056930
N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 126508168
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71509196
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71263037
(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide
CID 129199729
N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide
CID 123915701
5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
CID 123658930

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide (CID 71262946) is 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(CO)ccc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is ODQYTMMTDODRAR-OSPHWJPCSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-17-5-3-7-24(35-30(40)22-15-34-37(18(22)2)27-8-4-6-23(31)28(27)32)26-14-20(11-12-33-26)21-10-9-19(16-38)13-25(21)36-29(17)39/h4,6,8-15,17,24,38H,3,5,7,16H2,1-2H3,(H,35,40)(H,36,39)/t17-,24+/m1/s1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 71262946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).