7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

C32H31ClF3N5O — CID 167560471

IUPAC7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CC(F)C(C4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C32H31ClF3N5O/c33-24-7-2-5-19-4-1-6-22(26(19)24)28-27(36)29-23(13-37-28)30(40-14-18-10-20(15-40)25(35)11-18)39-31(38-29)42-17-32-8-3-9-41(32)16-21(34)12-32/h1-2,4-7,13,18,20-21,25H,3,8-12,14-17H2/t18?,20?,21-,25?,32+/m1/s1
InChIKeyDOZCDVHHNTXAQC-MLEYZXNNSA-N
MW594.08 g/mol
LogP6.78
Rot. Bonds5

About 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167560471) has the molecular formula C32H31ClF3N5O and a molecular weight of 594.08 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
PubChem CID167560471
Molecular FormulaC32H31ClF3N5O
Molecular Weight594.08 g/mol
Exact Mass593.22
IUPAC Name7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CC(F)C(C4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C32H31ClF3N5O/c33-24-7-2-5-19-4-1-6-22(26(19)24)28-27(36)29-23(13-37-28)30(40-14-18-10-20(15-40)25(35)11-18)39-31(38-29)42-17-32-8-3-9-41(32)16-21(34)12-32/h1-2,4-7,13,18,20-21,25H,3,8-12,14-17H2/t18?,20?,21-,25?,32+/m1/s1
InChIKeyDOZCDVHHNTXAQC-MLEYZXNNSA-N
XLogP6.78
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162923
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583654
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583875
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(1R,5R,6R)-6-methoxy-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 164521892
(1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 170714976
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 176596981
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 170195238
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 164521564
(1R,5R,6R)-3-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 170714978
(3R)-1-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167468781
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(5-ethylisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167566101
(1R,5S)-3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 175816134

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 167560471) is 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CC(F)C(C4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
The InChIKey is DOZCDVHHNTXAQC-MLEYZXNNSA-N. The full InChI is InChI=1S/C32H31ClF3N5O/c33-24-7-2-5-19-4-1-6-22(26(19)24)28-27(36)29-23(13-37-28)30(40-14-18-10-20(15-40)25(35)11-18)39-31(38-29)42-17-32-8-3-9-41(32)16-21(34)12-32/h1-2,4-7,13,18,20-21,25H,3,8-12,14-17H2/t18?,20?,21-,25?,32+/m1/s1.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?
7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 594.08 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167560471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).