4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C32H28F5N5O2 — CID 172607320

IUPAC4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(N4CC[C@@H]4C)c4cnc(OC[C@]5(CN6CC[C@@H](F)C6)CC5(F)F)nc4c3F)c12
InChIInChI=1S/C32H28F5N5O2/c1-3-21-24(34)5-4-18-10-20(43)11-22(25(18)21)27-26(35)28-23(29(39-27)42-9-6-17(42)2)12-38-30(40-28)44-16-31(14-32(31,36)37)15-41-8-7-19(33)13-41/h1,4-5,10-12,17,19,43H,6-9,13-16H2,2H3/t17-,19+,31+/m0/s1
InChIKeyAMRNLBDWGXJHDU-VRKJNYRMSA-N
MW609.60 g/mol
LogP5.86
Rot. Bonds7

About 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 172607320) has the molecular formula C32H28F5N5O2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID172607320
Molecular FormulaC32H28F5N5O2
Molecular Weight609.60 g/mol
Exact Mass609.22
IUPAC Name4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(N4CC[C@@H]4C)c4cnc(OC[C@]5(CN6CC[C@@H](F)C6)CC5(F)F)nc4c3F)c12
InChIInChI=1S/C32H28F5N5O2/c1-3-21-24(34)5-4-18-10-20(43)11-22(25(18)21)27-26(35)28-23(29(39-27)42-9-6-17(42)2)12-38-30(40-28)44-16-31(14-32(31,36)37)15-41-8-7-19(33)13-41/h1,4-5,10-12,17,19,43H,6-9,13-16H2,2H3/t17-,19+,31+/m0/s1
InChIKeyAMRNLBDWGXJHDU-VRKJNYRMSA-N
XLogP5.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 172607320) is 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(N4CC[C@@H]4C)c4cnc(OC[C@]5(CN6CC[C@@H](F)C6)CC5(F)F)nc4c3F)c12.
What is the InChIKey of 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is AMRNLBDWGXJHDU-VRKJNYRMSA-N. The full InChI is InChI=1S/C32H28F5N5O2/c1-3-21-24(34)5-4-18-10-20(43)11-22(25(18)21)27-26(35)28-23(29(39-27)42-9-6-17(42)2)12-38-30(40-28)44-16-31(14-32(31,36)37)15-41-8-7-19(33)13-41/h1,4-5,10-12,17,19,43H,6-9,13-16H2,2H3/t17-,19+,31+/m0/s1.
What are the key properties of 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 609.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1R)-2,2-difluoro-1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-[(2S)-2-methylazetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172607320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).