1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C34H34F4N6O3 — CID 175664089

IUPAC1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OC(F)F)cc5ccccc45)ncc23)C1
InChIInChI=1S/C34H34F4N6O3/c1-3-27(45)43-12-9-22(18-43)42(2)31-26-16-39-29(25-14-23(47-32(37)38)13-20-7-4-5-8-24(20)25)28(36)30(26)40-33(41-31)46-19-34-10-6-11-44(34)17-21(35)15-34/h3-5,7-8,13-14,16,21-22,32H,1,6,9-12,15,17-19H2,2H3/t21-,22-,34+/m1/s1
InChIKeyORCVHPHEDHSAQD-LAJWYSPWSA-N
MW650.68 g/mol
LogP5.76
Rot. Bonds9

About 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175664089) has the molecular formula C34H34F4N6O3 and a molecular weight of 650.68 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175664089
Molecular FormulaC34H34F4N6O3
Molecular Weight650.68 g/mol
Exact Mass650.26
IUPAC Name1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OC(F)F)cc5ccccc45)ncc23)C1
InChIInChI=1S/C34H34F4N6O3/c1-3-27(45)43-12-9-22(18-43)42(2)31-26-16-39-29(25-14-23(47-32(37)38)13-20-7-4-5-8-24(20)25)28(36)30(26)40-33(41-31)46-19-34-10-6-11-44(34)17-21(35)15-34/h3-5,7-8,13-14,16,21-22,32H,1,6,9-12,15,17-19H2,2H3/t21-,22-,34+/m1/s1
InChIKeyORCVHPHEDHSAQD-LAJWYSPWSA-N
XLogP5.76
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 175664089) is 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OC(F)F)cc5ccccc45)ncc23)C1.
What is the InChIKey of 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ORCVHPHEDHSAQD-LAJWYSPWSA-N. The full InChI is InChI=1S/C34H34F4N6O3/c1-3-27(45)43-12-9-22(18-43)42(2)31-26-16-39-29(25-14-23(47-32(37)38)13-20-7-4-5-8-24(20)25)28(36)30(26)40-33(41-31)46-19-34-10-6-11-44(34)17-21(35)15-34/h3-5,7-8,13-14,16,21-22,32H,1,6,9-12,15,17-19H2,2H3/t21-,22-,34+/m1/s1.
What are the key properties of 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 650.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[7-[3-(difluoromethoxy)naphthalen-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]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).