(7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine

C27H25F4N7O — CID 171354134

IUPAC(7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(c2ncc(F)cn2)CCN31
InChIInChI=1S/C27H25F4N7O/c1-14(18-4-3-5-19(24(18)29)25(30)31)34-26-20-8-22-23(9-21(20)35-15(2)36-26)39-13-17-12-37(6-7-38(17)22)27-32-10-16(28)11-33-27/h3-5,8-11,14,17,25H,6-7,12-13H2,1-2H3,(H,34,35,36)/t14-,17-/m1/s1
InChIKeyHLWQUFWTSHFMLP-RHSMWYFYSA-N
MW539.54 g/mol
LogP5.20
Rot. Bonds5

About (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine

(7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine (PubChem CID 171354134) has the molecular formula C27H25F4N7O and a molecular weight of 539.54 g/mol. Its IUPAC name is (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine.

Molecular Properties

Compound Name(7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
PubChem CID171354134
Molecular FormulaC27H25F4N7O
Molecular Weight539.54 g/mol
Exact Mass539.21
IUPAC Name(7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(c2ncc(F)cn2)CCN31
InChIInChI=1S/C27H25F4N7O/c1-14(18-4-3-5-19(24(18)29)25(30)31)34-26-20-8-22-23(9-21(20)35-15(2)36-26)39-13-17-12-37(6-7-38(17)22)27-32-10-16(28)11-33-27/h3-5,8-11,14,17,25H,6-7,12-13H2,1-2H3,(H,34,35,36)/t14-,17-/m1/s1
InChIKeyHLWQUFWTSHFMLP-RHSMWYFYSA-N
XLogP5.20
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?
The IUPAC name of (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine (CID 171354134) is (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine.
What is the SMILES notation for (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?
The canonical SMILES for (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(c2ncc(F)cn2)CCN31.
What is the InChIKey of (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?
The InChIKey is HLWQUFWTSHFMLP-RHSMWYFYSA-N. The full InChI is InChI=1S/C27H25F4N7O/c1-14(18-4-3-5-19(24(18)29)25(30)31)34-26-20-8-22-23(9-21(20)35-15(2)36-26)39-13-17-12-37(6-7-38(17)22)27-32-10-16(28)11-33-27/h3-5,8-11,14,17,25H,6-7,12-13H2,1-2H3,(H,34,35,36)/t14-,17-/m1/s1.
What are the key properties of (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?
(7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine has a molecular weight of 539.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(5-fluoropyrimidin-2-yl)-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine is sourced from PubChem (CID 171354134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).