4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid

C37H45F3N6O7S — CID 170308179

IUPAC4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c1cc(C1(C#N)CCS(=O)(=O)CC1)c(=O)n2CCCCCC1OCCO1)c1cccc(C(F)(F)CC2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C37H45F3N6O7S/c1-24(26-6-5-7-28(31(26)38)37(39,40)21-25-9-14-45(15-10-25)35(48)49)44-32-27-20-29(36(22-41)11-18-54(50,51)19-12-36)34(47)46(33(27)43-23-42-32)13-4-2-3-8-30-52-16-17-53-30/h5-7,20,23-25,30H,2-4,8-19,21H2,1H3,(H,48,49)(H,42,43,44)/t24-/m1/s1
InChIKeyWMUDJWCHDSKGAX-XMMPIXPASA-N
MW774.86 g/mol
LogP5.88
Rot. Bonds13

About 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid

4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid (PubChem CID 170308179) has the molecular formula C37H45F3N6O7S and a molecular weight of 774.86 g/mol. Its IUPAC name is 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
PubChem CID170308179
Molecular FormulaC37H45F3N6O7S
Molecular Weight774.86 g/mol
Exact Mass774.30
IUPAC Name4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c1cc(C1(C#N)CCS(=O)(=O)CC1)c(=O)n2CCCCCC1OCCO1)c1cccc(C(F)(F)CC2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C37H45F3N6O7S/c1-24(26-6-5-7-28(31(26)38)37(39,40)21-25-9-14-45(15-10-25)35(48)49)44-32-27-20-29(36(22-41)11-18-54(50,51)19-12-36)34(47)46(33(27)43-23-42-32)13-4-2-3-8-30-52-16-17-53-30/h5-7,20,23-25,30H,2-4,8-19,21H2,1H3,(H,48,49)(H,42,43,44)/t24-/m1/s1
InChIKeyWMUDJWCHDSKGAX-XMMPIXPASA-N
XLogP5.88
TPSA176.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.86
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid (CID 170308179) is 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid is C[C@@H](Nc1ncnc2c1cc(C1(C#N)CCS(=O)(=O)CC1)c(=O)n2CCCCCC1OCCO1)c1cccc(C(F)(F)CC2CCN(C(=O)O)CC2)c1F.
What is the InChIKey of 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid?
The InChIKey is WMUDJWCHDSKGAX-XMMPIXPASA-N. The full InChI is InChI=1S/C37H45F3N6O7S/c1-24(26-6-5-7-28(31(26)38)37(39,40)21-25-9-14-45(15-10-25)35(48)49)44-32-27-20-29(36(22-41)11-18-54(50,51)19-12-36)34(47)46(33(27)43-23-42-32)13-4-2-3-8-30-52-16-17-53-30/h5-7,20,23-25,30H,2-4,8-19,21H2,1H3,(H,48,49)(H,42,43,44)/t24-/m1/s1.
What are the key properties of 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid?
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid has a molecular weight of 774.86 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170308179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).