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

C28H28F3N7O2 — CID 171355329

IUPAC[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)c2ccnn2C)CCN31
InChIInChI=1S/C28H28F3N7O2/c1-15(18-5-4-6-19(25(18)29)26(30)31)33-27-20-11-23-24(12-21(20)34-16(2)35-27)40-14-17-13-37(9-10-38(17)23)28(39)22-7-8-32-36(22)3/h4-8,11-12,15,17,26H,9-10,13-14H2,1-3H3,(H,33,34,35)/t15-,17-/m1/s1
InChIKeyRFGNXRVIYMZDFC-NVXWUHKLSA-N
MW551.57 g/mol
LogP4.64
Rot. Bonds5

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

[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 171355329) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID171355329
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)c2ccnn2C)CCN31
InChIInChI=1S/C28H28F3N7O2/c1-15(18-5-4-6-19(25(18)29)26(30)31)33-27-20-11-23-24(12-21(20)34-16(2)35-27)40-14-17-13-37(9-10-38(17)23)28(39)22-7-8-32-36(22)3/h4-8,11-12,15,17,26H,9-10,13-14H2,1-3H3,(H,33,34,35)/t15-,17-/m1/s1
InChIKeyRFGNXRVIYMZDFC-NVXWUHKLSA-N
XLogP4.64
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone (CID 171355329) is [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)c2ccnn2C)CCN31.
What is the InChIKey of [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is RFGNXRVIYMZDFC-NVXWUHKLSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-15(18-5-4-6-19(25(18)29)26(30)31)33-27-20-11-23-24(12-21(20)34-16(2)35-27)40-14-17-13-37(9-10-38(17)23)28(39)22-7-8-32-36(22)3/h4-8,11-12,15,17,26H,9-10,13-14H2,1-3H3,(H,33,34,35)/t15-,17-/m1/s1.
What are the key properties of [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone?
[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 551.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 171355329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).