6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine

C30H31F7N8O2 — CID 170594259

IUPAC6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESC[C@@H]1Oc2nc(-c3cc(N)nc(C(F)F)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
InChIInChI=1S/C30H31F7N8O2/c1-12-24-16-4-3-14(39-16)10-45(24)26-18-22(42-28(43-26)46-11-29-5-2-6-44(29)9-13(31)8-29)20(32)21(41-27(18)47-12)15-7-17(38)40-23(25(33)34)19(15)30(35,36)37/h7,12-14,16,24-25,39H,2-6,8-11H2,1H3,(H2,38,40)/t12-,13+,14+,16-,24+,29-/m0/s1
InChIKeySJTFAZGERAMTFX-GDIABYIPSA-N
MW668.62 g/mol
LogP4.81
Rot. Bonds5

About 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine

6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170594259) has the molecular formula C30H31F7N8O2 and a molecular weight of 668.62 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170594259
Molecular FormulaC30H31F7N8O2
Molecular Weight668.62 g/mol
Exact Mass668.25
IUPAC Name6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESC[C@@H]1Oc2nc(-c3cc(N)nc(C(F)F)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
InChIInChI=1S/C30H31F7N8O2/c1-12-24-16-4-3-14(39-16)10-45(24)26-18-22(42-28(43-26)46-11-29-5-2-6-44(29)9-13(31)8-29)20(32)21(41-27(18)47-12)15-7-17(38)40-23(25(33)34)19(15)30(35,36)37/h7,12-14,16,24-25,39H,2-6,8-11H2,1H3,(H2,38,40)/t12-,13+,14+,16-,24+,29-/m0/s1
InChIKeySJTFAZGERAMTFX-GDIABYIPSA-N
XLogP4.81
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 170594259) is 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine is C[C@@H]1Oc2nc(-c3cc(N)nc(C(F)F)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12.
What is the InChIKey of 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SJTFAZGERAMTFX-GDIABYIPSA-N. The full InChI is InChI=1S/C30H31F7N8O2/c1-12-24-16-4-3-14(39-16)10-45(24)26-18-22(42-28(43-26)46-11-29-5-2-6-44(29)9-13(31)8-29)20(32)21(41-27(18)47-12)15-7-17(38)40-23(25(33)34)19(15)30(35,36)37/h7,12-14,16,24-25,39H,2-6,8-11H2,1H3,(H2,38,40)/t12-,13+,14+,16-,24+,29-/m0/s1.
What are the key properties of 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?
6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 668.62 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170594259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).