2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid

C34H37F2N5O4 — CID 171613366

IUPAC2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(CCO)c45)ncc23)C1
InChIInChI=1S/C34H37F2N5O4/c35-24-16-34(11-4-13-41(34)19-24)20-45-33-38-31-26(32(39-33)40-12-3-5-21(18-40)15-27(43)44)17-37-30(29(31)36)25-9-2-8-22-6-1-7-23(10-14-42)28(22)25/h1-2,6-9,17,21,24,42H,3-5,10-16,18-20H2,(H,43,44)/t21?,24-,34+/m1/s1
InChIKeyTYWZRUIZQCBCTN-QJOZTYCVSA-N
MW617.70 g/mol
LogP5.17
Rot. Bonds9

About 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid

2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid (PubChem CID 171613366) has the molecular formula C34H37F2N5O4 and a molecular weight of 617.70 g/mol. Its IUPAC name is 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
PubChem CID171613366
Molecular FormulaC34H37F2N5O4
Molecular Weight617.70 g/mol
Exact Mass617.28
IUPAC Name2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(CCO)c45)ncc23)C1
InChIInChI=1S/C34H37F2N5O4/c35-24-16-34(11-4-13-41(34)19-24)20-45-33-38-31-26(32(39-33)40-12-3-5-21(18-40)15-27(43)44)17-37-30(29(31)36)25-9-2-8-22-6-1-7-23(10-14-42)28(22)25/h1-2,6-9,17,21,24,42H,3-5,10-16,18-20H2,(H,43,44)/t21?,24-,34+/m1/s1
InChIKeyTYWZRUIZQCBCTN-QJOZTYCVSA-N
XLogP5.17
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 3-[7-(8-ethylnaphthalen-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]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041409
3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate
CID 177326960
2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate
CID 177326441
[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 164534338
(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
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-(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
4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate
CID 177327150
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
tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521815
(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167381118
8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 174198390

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid (CID 171613366) is 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(CCO)c45)ncc23)C1.
What is the InChIKey of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
The InChIKey is TYWZRUIZQCBCTN-QJOZTYCVSA-N. The full InChI is InChI=1S/C34H37F2N5O4/c35-24-16-34(11-4-13-41(34)19-24)20-45-33-38-31-26(32(39-33)40-12-3-5-21(18-40)15-27(43)44)17-37-30(29(31)36)25-9-2-8-22-6-1-7-23(10-14-42)28(22)25/h1-2,6-9,17,21,24,42H,3-5,10-16,18-20H2,(H,43,44)/t21?,24-,34+/m1/s1.
What are the key properties of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid has a molecular weight of 617.70 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 171613366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).