(Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

C41H37F3N6O2 — CID 170793274

IUPAC(Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
SMILESC#Cc1cccc2cccc(-c3ccc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C41H37F3N6O2/c1-3-26-9-6-10-27-11-7-13-31(35(26)27)32-14-15-33-37(36(32)44)46-40(52-25-41-17-8-19-50(41)23-28(42)22-41)47-38(33)48(2)30-16-20-49(24-30)39(51)34(43)21-29-12-4-5-18-45-29/h1,4-7,9-15,18,21,28,30H,8,16-17,19-20,22-25H2,2H3/b34-21-/t28-,30-,41+/m1/s1
InChIKeyHLEWUMUOHHCRBJ-XNZAKMKOSA-N
MW702.78 g/mol
LogP6.97
Rot. Bonds8

About (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

(Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 170793274) has the molecular formula C41H37F3N6O2 and a molecular weight of 702.78 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
PubChem CID170793274
Molecular FormulaC41H37F3N6O2
Molecular Weight702.78 g/mol
Exact Mass702.29
IUPAC Name(Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
SMILESC#Cc1cccc2cccc(-c3ccc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C41H37F3N6O2/c1-3-26-9-6-10-27-11-7-13-31(35(26)27)32-14-15-33-37(36(32)44)46-40(52-25-41-17-8-19-50(41)23-28(42)22-41)47-38(33)48(2)30-16-20-49(24-30)39(51)34(43)21-29-12-4-5-18-45-29/h1,4-7,9-15,18,21,28,30H,8,16-17,19-20,22-25H2,2H3/b34-21-/t28-,30-,41+/m1/s1
InChIKeyHLEWUMUOHHCRBJ-XNZAKMKOSA-N
XLogP6.97
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 170793274) is (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ccc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is HLEWUMUOHHCRBJ-XNZAKMKOSA-N. The full InChI is InChI=1S/C41H37F3N6O2/c1-3-26-9-6-10-27-11-7-13-31(35(26)27)32-14-15-33-37(36(32)44)46-40(52-25-41-17-8-19-50(41)23-28(42)22-41)47-38(33)48(2)30-16-20-49(24-30)39(51)34(43)21-29-12-4-5-18-45-29/h1,4-7,9-15,18,21,28,30H,8,16-17,19-20,22-25H2,2H3/b34-21-/t28-,30-,41+/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?
(Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 702.78 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170793274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).