N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C30H34F4N6O3S — CID 68914195

IUPACN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C30H34F4N6O3S/c31-20-15-24-26(36-17-20)39(23-9-13-44-14-10-23)29(43)40(28(24)42)22-4-2-21(3-5-22)37-27(41)18-7-11-38(12-8-18)25-6-1-19(16-35-25)30(32,33)34/h1,6,15-18,21-23H,2-5,7-14H2,(H,37,41)
InChIKeySNEGSRCOMDSIPS-UHFFFAOYSA-N
MW634.70 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 68914195) has the molecular formula C30H34F4N6O3S and a molecular weight of 634.70 g/mol. Its IUPAC name is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID68914195
Molecular FormulaC30H34F4N6O3S
Molecular Weight634.70 g/mol
Exact Mass634.23
IUPAC NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C30H34F4N6O3S/c31-20-15-24-26(36-17-20)39(23-9-13-44-14-10-23)29(43)40(28(24)42)22-4-2-21(3-5-22)37-27(41)18-7-11-38(12-8-18)25-6-1-19(16-35-25)30(32,33)34/h1,6,15-18,21-23H,2-5,7-14H2,(H,37,41)
InChIKeySNEGSRCOMDSIPS-UHFFFAOYSA-N
XLogP4.70
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 68914195) is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is SNEGSRCOMDSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O3S/c31-20-15-24-26(36-17-20)39(23-9-13-44-14-10-23)29(43)40(28(24)42)22-4-2-21(3-5-22)37-27(41)18-7-11-38(12-8-18)25-6-1-19(16-35-25)30(32,33)34/h1,6,15-18,21-23H,2-5,7-14H2,(H,37,41).
What are the key properties of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 634.70 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 68914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).