N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide

C25H24F3N5O — CID 87086773

IUPACN-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc2c1[C@H]1C[C@H](NC(=O)C(F)(F)F)CCN1c1ccc(-c3ncccn3)cc1N2C
InChIInChI=1S/C25H24F3N5O/c1-15-5-3-6-19-22(15)21-14-17(31-24(34)25(26,27)28)9-12-33(21)18-8-7-16(13-20(18)32(19)2)23-29-10-4-11-30-23/h3-8,10-11,13,17,21H,9,12,14H2,1-2H3,(H,31,34)/t17-,21-/m1/s1
InChIKeyAKLHIKAEOQYVPU-DYESRHJHSA-N
MW467.50 g/mol
LogP4.92
Rot. Bonds2

About N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide

N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 87086773) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
PubChem CID87086773
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC NameN-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc2c1[C@H]1C[C@H](NC(=O)C(F)(F)F)CCN1c1ccc(-c3ncccn3)cc1N2C
InChIInChI=1S/C25H24F3N5O/c1-15-5-3-6-19-22(15)21-14-17(31-24(34)25(26,27)28)9-12-33(21)18-8-7-16(13-20(18)32(19)2)23-29-10-4-11-30-23/h3-8,10-11,13,17,21H,9,12,14H2,1-2H3,(H,31,34)/t17-,21-/m1/s1
InChIKeyAKLHIKAEOQYVPU-DYESRHJHSA-N
XLogP4.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[(5S,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086774
2,2,2-trifluoro-N-[(5S,7R)-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]acetamide
CID 87086485
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
N-(17-cyano-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87231641
(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
CID 87086461
2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
CID 87086602
N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide
CID 25113798
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
N-(14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)furan-3-carboxamide
CID 66639673
2,2-difluoro-N-(1-methylpiperidin-4-yl)-3-[(3-methyl-2-pyridinyl)oxy]propanamide
CID 153338973
3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
CID 87086500
2,2,2-trifluoro-N-[1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 108548760

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide (CID 87086773) is N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide is Cc1cccc2c1[C@H]1C[C@H](NC(=O)C(F)(F)F)CCN1c1ccc(-c3ncccn3)cc1N2C.
What is the InChIKey of N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AKLHIKAEOQYVPU-DYESRHJHSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-15-5-3-6-19-22(15)21-14-17(31-24(34)25(26,27)28)9-12-33(21)18-8-7-16(13-20(18)32(19)2)23-29-10-4-11-30-23/h3-8,10-11,13,17,21H,9,12,14H2,1-2H3,(H,31,34)/t17-,21-/m1/s1.
What are the key properties of N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide?
N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 467.50 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87086773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).