N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide

C31H38F2N6O3 — CID 166855268

IUPACN-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(C3=C(O)CCC=C3F)nc2N(C=O)C2C(C)=CC=NC2C(C)C)C(C)C1
InChIInChI=1S/C31H38F2N6O3/c1-7-25(42)37-13-14-38(20(5)16-37)30(34-6)21-15-23(33)28(26-22(32)9-8-10-24(26)41)36-31(21)39(17-40)29-19(4)11-12-35-27(29)18(2)3/h7,9,11-12,15,17-18,20,27,29,41H,1,8,10,13-14,16H2,2-6H3/b34-30-
InChIKeyJFTQNFNOMXHVLZ-BVNFUTIRSA-N
MW580.68 g/mol
LogP4.62
Rot. Bonds7

About N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide

N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide (PubChem CID 166855268) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide.

Molecular Properties

Compound NameN-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide
PubChem CID166855268
Molecular FormulaC31H38F2N6O3
Molecular Weight580.68 g/mol
Exact Mass580.30
IUPAC NameN-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(C3=C(O)CCC=C3F)nc2N(C=O)C2C(C)=CC=NC2C(C)C)C(C)C1
InChIInChI=1S/C31H38F2N6O3/c1-7-25(42)37-13-14-38(20(5)16-37)30(34-6)21-15-23(33)28(26-22(32)9-8-10-24(26)41)36-31(21)39(17-40)29-19(4)11-12-35-27(29)18(2)3/h7,9,11-12,15,17-18,20,27,29,41H,1,8,10,13-14,16H2,2-6H3/b34-30-
InChIKeyJFTQNFNOMXHVLZ-BVNFUTIRSA-N
XLogP4.62
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide?
The IUPAC name of N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide (CID 166855268) is N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide.
What is the SMILES notation for N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide?
The canonical SMILES for N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide is C=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(C3=C(O)CCC=C3F)nc2N(C=O)C2C(C)=CC=NC2C(C)C)C(C)C1.
What is the InChIKey of N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide?
The InChIKey is JFTQNFNOMXHVLZ-BVNFUTIRSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c1-7-25(42)37-13-14-38(20(5)16-37)30(34-6)21-15-23(33)28(26-22(32)9-8-10-24(26)41)36-31(21)39(17-40)29-19(4)11-12-35-27(29)18(2)3/h7,9,11-12,15,17-18,20,27,29,41H,1,8,10,13-14,16H2,2-6H3/b34-30-.
What are the key properties of N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide?
N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide has a molecular weight of 580.68 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-2,3-dihydropyridin-3-yl)formamide is sourced from PubChem (CID 166855268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).