3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C32H32F3N9O2 — CID 171756818

IUPAC3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
SMILESC[C@H](c1cccnc1N)N1CCOc2nc(-c3c(F)ccc4cnn(C)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
InChIInChI=1S/C32H32F3N9O2/c1-17(20-5-3-9-37-28(20)36)44-11-12-45-30-23-26(24(35)25(39-30)22-21(34)7-6-18-14-38-42(2)27(18)22)40-31(41-29(23)44)46-16-32-8-4-10-43(32)15-19(33)13-32/h3,5-7,9,14,17,19H,4,8,10-13,15-16H2,1-2H3,(H2,36,37)/t17-,19-,32+/m1/s1
InChIKeyYXRDRRCCBOXYGJ-FIVVVAPZSA-N
MW631.66 g/mol
LogP4.75
Rot. Bonds6

About 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756818) has the molecular formula C32H32F3N9O2 and a molecular weight of 631.66 g/mol. Its IUPAC name is 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
PubChem CID171756818
Molecular FormulaC32H32F3N9O2
Molecular Weight631.66 g/mol
Exact Mass631.26
IUPAC Name3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
SMILESC[C@H](c1cccnc1N)N1CCOc2nc(-c3c(F)ccc4cnn(C)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
InChIInChI=1S/C32H32F3N9O2/c1-17(20-5-3-9-37-28(20)36)44-11-12-45-30-23-26(24(35)25(39-30)22-21(34)7-6-18-14-38-42(2)27(18)22)40-31(41-29(23)44)46-16-32-8-4-10-43(32)15-19(33)13-32/h3,5-7,9,14,17,19H,4,8,10-13,15-16H2,1-2H3,(H2,36,37)/t17-,19-,32+/m1/s1
InChIKeyYXRDRRCCBOXYGJ-FIVVVAPZSA-N
XLogP4.75
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 171756818) is 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is C[C@H](c1cccnc1N)N1CCOc2nc(-c3c(F)ccc4cnn(C)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.
What is the InChIKey of 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
The InChIKey is YXRDRRCCBOXYGJ-FIVVVAPZSA-N. The full InChI is InChI=1S/C32H32F3N9O2/c1-17(20-5-3-9-37-28(20)36)44-11-12-45-30-23-26(24(35)25(39-30)22-21(34)7-6-18-14-38-42(2)27(18)22)40-31(41-29(23)44)46-16-32-8-4-10-43(32)15-19(33)13-32/h3,5-7,9,14,17,19H,4,8,10-13,15-16H2,1-2H3,(H2,36,37)/t17-,19-,32+/m1/s1.
What are the key properties of 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 631.66 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).