N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C37H35F2N7O3 — CID 168987612

IUPACN-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C#N)[C@@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C37H35F2N7O3/c1-3-25-28(38)10-9-22-16-24(47)17-26(31(22)25)33-32(39)34-27(19-41-33)35(45-13-5-8-23(18-40)29(20-45)42-30(48)4-2)44-36(43-34)49-21-37-11-6-14-46(37)15-7-12-37/h1,4,9-10,16-17,19,23,29,47H,2,5-8,11-15,20-21H2,(H,42,48)/t23-,29+/m1/s1
InChIKeyPXXGKYRZUQLSGZ-BTYSJIOQSA-N
MW663.73 g/mol
LogP5.23
Rot. Bonds7

About N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 168987612) has the molecular formula C37H35F2N7O3 and a molecular weight of 663.73 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
PubChem CID168987612
Molecular FormulaC37H35F2N7O3
Molecular Weight663.73 g/mol
Exact Mass663.28
IUPAC NameN-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C#N)[C@@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C37H35F2N7O3/c1-3-25-28(38)10-9-22-16-24(47)17-26(31(22)25)33-32(39)34-27(19-41-33)35(45-13-5-8-23(18-40)29(20-45)42-30(48)4-2)44-36(43-34)49-21-37-11-6-14-46(37)15-7-12-37/h1,4,9-10,16-17,19,23,29,47H,2,5-8,11-15,20-21H2,(H,42,48)/t23-,29+/m1/s1
InChIKeyPXXGKYRZUQLSGZ-BTYSJIOQSA-N
XLogP5.23
TPSA127.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]prop-2-enamide
CID 175943154
N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide
CID 168987645
N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,1-dioxo-1,4-thiazepan-6-yl]prop-2-enamide
CID 175943143
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167567267
1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 175816045
N-[6-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-oxohexyl]prop-2-enamide
CID 178000421
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
CID 170956826
5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184850
3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol
CID 169184832
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 177366399
3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide
CID 174053642
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 168987612) is N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C#N)[C@@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?
The InChIKey is PXXGKYRZUQLSGZ-BTYSJIOQSA-N. The full InChI is InChI=1S/C37H35F2N7O3/c1-3-25-28(38)10-9-22-16-24(47)17-26(31(22)25)33-32(39)34-27(19-41-33)35(45-13-5-8-23(18-40)29(20-45)42-30(48)4-2)44-36(43-34)49-21-37-11-6-14-46(37)15-7-12-37/h1,4,9-10,16-17,19,23,29,47H,2,5-8,11-15,20-21H2,(H,42,48)/t23-,29+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 663.73 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 168987612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).