7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine

C18H19ClF4N4O2 — CID 164535124

IUPAC7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(OCC(F)(F)F)nc(OCC3(CN4CCCC4)CC3)nc12
InChIInChI=1S/C18H19ClF4N4O2/c19-14-12(20)13-11(7-24-14)15(28-10-18(21,22)23)26-16(25-13)29-9-17(3-4-17)8-27-5-1-2-6-27/h7H,1-6,8-10H2
InChIKeyHPAQGKNMHLSPCN-UHFFFAOYSA-N
MW434.82 g/mol
LogP4.01
Rot. Bonds7

About 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 164535124) has the molecular formula C18H19ClF4N4O2 and a molecular weight of 434.82 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
PubChem CID164535124
Molecular FormulaC18H19ClF4N4O2
Molecular Weight434.82 g/mol
Exact Mass434.11
IUPAC Name7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(OCC(F)(F)F)nc(OCC3(CN4CCCC4)CC3)nc12
InChIInChI=1S/C18H19ClF4N4O2/c19-14-12(20)13-11(7-24-14)15(28-10-18(21,22)23)26-16(25-13)29-9-17(3-4-17)8-27-5-1-2-6-27/h7H,1-6,8-10H2
InChIKeyHPAQGKNMHLSPCN-UHFFFAOYSA-N
XLogP4.01
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine (CID 164535124) is 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(OCC(F)(F)F)nc(OCC3(CN4CCCC4)CC3)nc12.
What is the InChIKey of 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is HPAQGKNMHLSPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N4O2/c19-14-12(20)13-11(7-24-14)15(28-10-18(21,22)23)26-16(25-13)29-9-17(3-4-17)8-27-5-1-2-6-27/h7H,1-6,8-10H2.
What are the key properties of 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 434.82 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164535124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).