N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine

C27H31F4N5 — CID 174351392

About N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine (PubChem CID 174351392) has the molecular formula C27H31F4N5 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine
• PubChem CID: 174351392
• Molecular Formula: C27H31F4N5
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine
• SMILES: CC1Cc2c([nH]c3cc4c(cc23)CC4)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
• InChI: InChI=1S/C27H31F4N5/c1-16-9-22-21-10-17-3-4-18(17)11-24(21)34-25(22)26(36(16)15-27(29,30)31)23-6-5-19(12-32-23)33-20-13-35(14-20)8-2-7-28/h5-6,10-12,16,20,26,33-34H,2-4,7-9,13-15H2,1H3/t16?,26-/m1/s1
• InChIKey: VXJHUQQAXLADGA-IIVOFZELSA-N
• XLogP: 5.02
• TPSA: 47.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine?

The IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine (CID 174351392) is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine.

What is the SMILES notation for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine?

The canonical SMILES for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine is CC1Cc2c([nH]c3cc4c(cc23)CC4)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F.

What is the InChIKey of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine?

The InChIKey is VXJHUQQAXLADGA-IIVOFZELSA-N. The full InChI is InChI=1S/C27H31F4N5/c1-16-9-22-21-10-17-3-4-18(17)11-24(21)34-25(22)26(36(16)15-27(29,30)31)23-6-5-19(12-32-23)33-20-13-35(14-20)8-2-7-28/h5-6,10-12,16,20,26,33-34H,2-4,7-9,13-15H2,1H3/t16?,26-/m1/s1.

What are the key properties of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine?

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine has a molecular weight of 501.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine is sourced from PubChem (CID 174351392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).