5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H31ClF3N5O3 — CID 167468627

IUPAC5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CCC[C@]5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C32H31ClF3N5O3/c33-25-23(35)4-3-18-11-20(42)12-21(24(18)25)27-26(36)28-22(14-37-27)29(40-8-2-6-32(16-40)7-10-44-32)39-30(38-28)43-17-31-5-1-9-41(31)15-19(34)13-31/h3-4,11-12,14,19,42H,1-2,5-10,13,15-17H2/t19-,31+,32+/m1/s1
InChIKeyHJZNAFKAHVFVRU-YYAADSQRSA-N
MW626.08 g/mol
LogP6.20
Rot. Bonds5

About 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167468627) has the molecular formula C32H31ClF3N5O3 and a molecular weight of 626.08 g/mol. Its IUPAC name is 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID167468627
Molecular FormulaC32H31ClF3N5O3
Molecular Weight626.08 g/mol
Exact Mass625.21
IUPAC Name5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CCC[C@]5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C32H31ClF3N5O3/c33-25-23(35)4-3-18-11-20(42)12-21(24(18)25)27-26(36)28-22(14-37-27)29(40-8-2-6-32(16-40)7-10-44-32)39-30(38-28)43-17-31-5-1-9-41(31)15-19(34)13-31/h3-4,11-12,14,19,42H,1-2,5-10,13,15-17H2/t19-,31+,32+/m1/s1
InChIKeyHJZNAFKAHVFVRU-YYAADSQRSA-N
XLogP6.20
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.08
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167468627) is 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CCC[C@]5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1.
What is the InChIKey of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is HJZNAFKAHVFVRU-YYAADSQRSA-N. The full InChI is InChI=1S/C32H31ClF3N5O3/c33-25-23(35)4-3-18-11-20(42)12-21(24(18)25)27-26(36)28-22(14-37-27)29(40-8-2-6-32(16-40)7-10-44-32)39-30(38-28)43-17-31-5-1-9-41(31)15-19(34)13-31/h3-4,11-12,14,19,42H,1-2,5-10,13,15-17H2/t19-,31+,32+/m1/s1.
What are the key properties of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 626.08 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167468627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).