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

C35H32F2N8O5 — CID 169490174

IUPACN-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C#N)c(N5CC[C@H](O)C5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C35H32F2N8O5/c1-20(2)44-19-27(34(48)45(35(44)49)24-7-4-22(36)5-8-24)33(47)40-23-6-9-29(28(37)15-23)50-26-11-13-39-31(16-26)41-30-10-3-21(17-38)32(42-30)43-14-12-25(46)18-43/h3-11,13,15-16,20,25,27,46H,12,14,18-19H2,1-2H3,(H,40,47)(H,39,41,42)/t25-,27?/m0/s1
InChIKeyJOFWZGNMCOPMJD-PVCWFJFTSA-N
MW682.69 g/mol
LogP5.17
Rot. Bonds9

About N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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 169490174) has the molecular formula C35H32F2N8O5 and a molecular weight of 682.69 g/mol. Its IUPAC name is N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490174
Molecular FormulaC35H32F2N8O5
Molecular Weight682.69 g/mol
Exact Mass682.25
IUPAC NameN-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C#N)c(N5CC[C@H](O)C5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C35H32F2N8O5/c1-20(2)44-19-27(34(48)45(35(44)49)24-7-4-22(36)5-8-24)33(47)40-23-6-9-29(28(37)15-23)50-26-11-13-39-31(16-26)41-30-10-3-21(17-38)32(42-30)43-14-12-25(46)18-43/h3-11,13,15-16,20,25,27,46H,12,14,18-19H2,1-2H3,(H,40,47)(H,39,41,42)/t25-,27?/m0/s1
InChIKeyJOFWZGNMCOPMJD-PVCWFJFTSA-N
XLogP5.17
TPSA164.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490174) is N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C#N)c(N5CC[C@H](O)C5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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 JOFWZGNMCOPMJD-PVCWFJFTSA-N. The full InChI is InChI=1S/C35H32F2N8O5/c1-20(2)44-19-27(34(48)45(35(44)49)24-7-4-22(36)5-8-24)33(47)40-23-6-9-29(28(37)15-23)50-26-11-13-39-31(16-26)41-30-10-3-21(17-38)32(42-30)43-14-12-25(46)18-43/h3-11,13,15-16,20,25,27,46H,12,14,18-19H2,1-2H3,(H,40,47)(H,39,41,42)/t25-,27?/m0/s1.
What are the key properties of N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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 682.69 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[5-cyano-6-[(3S)-3-hydroxypyrrolidin-1-yl]-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 169490174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).