(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine

C20H22F2N6 — CID 58431791

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine
SMILESCN1C[C@H](N2Cc3nn4cccnc4c3C2)C[C@H](N)C1c1cc(F)ccc1F
InChIInChI=1S/C20H22F2N6/c1-26-9-13(8-17(23)19(26)14-7-12(21)3-4-16(14)22)27-10-15-18(11-27)25-28-6-2-5-24-20(15)28/h2-7,13,17,19H,8-11,23H2,1H3/t13-,17+,19?/m1/s1
InChIKeyIOFWGHWSGRTGKO-XHNGYCAMSA-N
MW384.43 g/mol
LogP2.10
Rot. Bonds2

About (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine

(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine (PubChem CID 58431791) has the molecular formula C20H22F2N6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine
PubChem CID58431791
Molecular FormulaC20H22F2N6
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine
SMILESCN1C[C@H](N2Cc3nn4cccnc4c3C2)C[C@H](N)C1c1cc(F)ccc1F
InChIInChI=1S/C20H22F2N6/c1-26-9-13(8-17(23)19(26)14-7-12(21)3-4-16(14)22)27-10-15-18(11-27)25-28-6-2-5-24-20(15)28/h2-7,13,17,19H,8-11,23H2,1H3/t13-,17+,19?/m1/s1
InChIKeyIOFWGHWSGRTGKO-XHNGYCAMSA-N
XLogP2.10
TPSA62.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine (CID 58431791) is (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine is CN1C[C@H](N2Cc3nn4cccnc4c3C2)C[C@H](N)C1c1cc(F)ccc1F.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine?
The InChIKey is IOFWGHWSGRTGKO-XHNGYCAMSA-N. The full InChI is InChI=1S/C20H22F2N6/c1-26-9-13(8-17(23)19(26)14-7-12(21)3-4-16(14)22)27-10-15-18(11-27)25-28-6-2-5-24-20(15)28/h2-7,13,17,19H,8-11,23H2,1H3/t13-,17+,19?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine has a molecular weight of 384.43 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine is sourced from PubChem (CID 58431791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).