N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H23ClF4N6O — CID 162560967

IUPACN-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](Nc1ncc2c(n1)CN(C(=O)N=CC1CNC[C@H]1c1ccc(Cl)c(F)c1)CC2)C(F)(F)F
InChIInChI=1S/C22H23ClF4N6O/c1-12(22(25,26)27)31-20-29-8-14-4-5-33(11-19(14)32-20)21(34)30-9-15-7-28-10-16(15)13-2-3-17(23)18(24)6-13/h2-3,6,8-9,12,15-16,28H,4-5,7,10-11H2,1H3,(H,29,31,32)/t12-,15?,16+/m1/s1
InChIKeyNDCOBBPJFGYBPZ-TYVLWQRCSA-N
MW498.91 g/mol
LogP4.18
Rot. Bonds4

About N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 162560967) has the molecular formula C22H23ClF4N6O and a molecular weight of 498.91 g/mol. Its IUPAC name is N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID162560967
Molecular FormulaC22H23ClF4N6O
Molecular Weight498.91 g/mol
Exact Mass498.16
IUPAC NameN-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](Nc1ncc2c(n1)CN(C(=O)N=CC1CNC[C@H]1c1ccc(Cl)c(F)c1)CC2)C(F)(F)F
InChIInChI=1S/C22H23ClF4N6O/c1-12(22(25,26)27)31-20-29-8-14-4-5-33(11-19(14)32-20)21(34)30-9-15-7-28-10-16(15)13-2-3-17(23)18(24)6-13/h2-3,6,8-9,12,15-16,28H,4-5,7,10-11H2,1H3,(H,29,31,32)/t12-,15?,16+/m1/s1
InChIKeyNDCOBBPJFGYBPZ-TYVLWQRCSA-N
XLogP4.18
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 162560967) is N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](Nc1ncc2c(n1)CN(C(=O)N=CC1CNC[C@H]1c1ccc(Cl)c(F)c1)CC2)C(F)(F)F.
What is the InChIKey of N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is NDCOBBPJFGYBPZ-TYVLWQRCSA-N. The full InChI is InChI=1S/C22H23ClF4N6O/c1-12(22(25,26)27)31-20-29-8-14-4-5-33(11-19(14)32-20)21(34)30-9-15-7-28-10-16(15)13-2-3-17(23)18(24)6-13/h2-3,6,8-9,12,15-16,28H,4-5,7,10-11H2,1H3,(H,29,31,32)/t12-,15?,16+/m1/s1.
What are the key properties of N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 498.91 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 162560967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).