N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C31H27ClF2N6O4 — CID 169490071

IUPACN-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCc1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1Cl
InChIInChI=1S/C31H27ClF2N6O4/c1-17(2)39-16-23(30(42)40(31(39)43)21-8-5-19(33)6-9-21)29(41)36-20-7-10-25(24(34)14-20)44-22-12-13-35-27(15-22)37-26-11-4-18(3)28(32)38-26/h4-15,17,23H,16H2,1-3H3,(H,36,41)(H,35,37,38)
InChIKeyJAPBDYLTVTWAOS-UHFFFAOYSA-N
MW621.04 g/mol
LogP6.68
Rot. Bonds8

About N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490071) has the molecular formula C31H27ClF2N6O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490071
Molecular FormulaC31H27ClF2N6O4
Molecular Weight621.04 g/mol
Exact Mass620.18
IUPAC NameN-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCc1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1Cl
InChIInChI=1S/C31H27ClF2N6O4/c1-17(2)39-16-23(30(42)40(31(39)43)21-8-5-19(33)6-9-21)29(41)36-20-7-10-25(24(34)14-20)44-22-12-13-35-27(15-22)37-26-11-4-18(3)28(32)38-26/h4-15,17,23H,16H2,1-3H3,(H,36,41)(H,35,37,38)
InChIKeyJAPBDYLTVTWAOS-UHFFFAOYSA-N
XLogP6.68
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490071) is N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is Cc1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1Cl.
What is the InChIKey of N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is JAPBDYLTVTWAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O4/c1-17(2)39-16-23(30(42)40(31(39)43)21-8-5-19(33)6-9-21)29(41)36-20-7-10-25(24(34)14-20)44-22-12-13-35-27(15-22)37-26-11-4-18(3)28(32)38-26/h4-15,17,23H,16H2,1-3H3,(H,36,41)(H,35,37,38).
What are the key properties of N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 621.04 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(6-chloro-5-methyl-2-pyridinyl)amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).