4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine

C38H36ClF5N6O — CID 176919406

About 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine

4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine (PubChem CID 176919406) has the molecular formula C38H36ClF5N6O and a molecular weight of 723.19 g/mol. Its IUPAC name is 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine
• PubChem CID: 176919406
• Molecular Formula: C38H36ClF5N6O
• Molecular Weight: 723.19 g/mol
• Exact Mass: 722.26
• IUPAC Name: 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2cc(N)c(F)c(-c3c(Cl)c4c5c(nc(OC[C@]6(C)CN(C)CC[C@@H]6C(F)F)nc5c3F)N3C[C@H]5CCC(N5)[C@H]3CC4=C)c12
• InChI: InChI=1S/C38H36ClF5N6O/c1-5-20-22(40)8-6-18-13-23(45)32(41)28(27(18)20)29-31(39)26-17(2)12-25-24-9-7-19(46-24)14-50(25)36-30(26)34(33(29)42)47-37(48-36)51-16-38(3)15-49(4)11-10-21(38)35(43)44/h1,6,8,13,19,21,24-25,35,46H,2,7,9-12,14-16,45H2,3-4H3/t19-,21-,24?,25-,38+/m1/s1
• InChIKey: MOCPTXAHJVNAEN-HEPNKZLRSA-N
• XLogP: 7.41
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.19
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine?

The IUPAC name of 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine (CID 176919406) is 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine.

What is the SMILES notation for 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine?

The canonical SMILES for 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)c(F)c(-c3c(Cl)c4c5c(nc(OC[C@]6(C)CN(C)CC[C@@H]6C(F)F)nc5c3F)N3C[C@H]5CCC(N5)[C@H]3CC4=C)c12.

What is the InChIKey of 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine?

The InChIKey is MOCPTXAHJVNAEN-HEPNKZLRSA-N. The full InChI is InChI=1S/C38H36ClF5N6O/c1-5-20-22(40)8-6-18-13-23(45)32(41)28(27(18)20)29-31(39)26-17(2)12-25-24-9-7-19(46-24)14-50(25)36-30(26)34(33(29)42)47-37(48-36)51-16-38(3)15-49(4)11-10-21(38)35(43)44/h1,6,8,13,19,21,24-25,35,46H,2,7,9-12,14-16,45H2,3-4H3/t19-,21-,24?,25-,38+/m1/s1.

What are the key properties of 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine?

4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine has a molecular weight of 723.19 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-3,6-difluoronaphthalen-2-amine is sourced from PubChem (CID 176919406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).