ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

C32H32ClFN6O5 — CID 139208761

IUPACethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
SMILESCCOC(=O)C1CCCC[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3F)c2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1
InChIInChI=1S/C32H32ClFN6O5/c1-3-45-31(42)25-9-5-4-8-24(39-30(41)20-17-36-40(18-20)28-10-6-7-23(33)29(28)34)27-15-19(13-14-35-27)22-12-11-21(16-26(22)38-25)37-32(43)44-2/h6-7,10-18,24-25,38H,3-5,8-9H2,1-2H3,(H,37,43)(H,39,41)/t24-,25?/m0/s1
InChIKeyIPNGLKJCOHBUPK-SKCDSABHSA-N
MW635.10 g/mol
LogP6.29
Rot. Bonds6

About ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (PubChem CID 139208761) has the molecular formula C32H32ClFN6O5 and a molecular weight of 635.10 g/mol. Its IUPAC name is ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
PubChem CID139208761
Molecular FormulaC32H32ClFN6O5
Molecular Weight635.10 g/mol
Exact Mass634.21
IUPAC Nameethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
SMILESCCOC(=O)C1CCCC[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3F)c2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1
InChIInChI=1S/C32H32ClFN6O5/c1-3-45-31(42)25-9-5-4-8-24(39-30(41)20-17-36-40(18-20)28-10-6-7-23(33)29(28)34)27-15-19(13-14-35-27)22-12-11-21(16-26(22)38-25)37-32(43)44-2/h6-7,10-18,24-25,38H,3-5,8-9H2,1-2H3,(H,37,43)(H,39,41)/t24-,25?/m0/s1
InChIKeyIPNGLKJCOHBUPK-SKCDSABHSA-N
XLogP6.29
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
The IUPAC name of ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (CID 139208761) is ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.
What is the SMILES notation for ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
The canonical SMILES for ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is CCOC(=O)C1CCCC[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3F)c2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1.
What is the InChIKey of ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
The InChIKey is IPNGLKJCOHBUPK-SKCDSABHSA-N. The full InChI is InChI=1S/C32H32ClFN6O5/c1-3-45-31(42)25-9-5-4-8-24(39-30(41)20-17-36-40(18-20)28-10-6-7-23(33)29(28)34)27-15-19(13-14-35-27)22-12-11-21(16-26(22)38-25)37-32(43)44-2/h6-7,10-18,24-25,38H,3-5,8-9H2,1-2H3,(H,37,43)(H,39,41)/t24-,25?/m0/s1.
What are the key properties of ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate has a molecular weight of 635.10 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is sourced from PubChem (CID 139208761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).