3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide

C31H37ClF2N8O3 — CID 146241084

IUPAC3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(F)c(F)c(Cl)c3)c2)CC1
InChIInChI=1S/C31H37ClF2N8O3/c1-20(43)36-16-21-2-5-41(6-3-21)19-22-12-27(23-14-25(32)30(34)26(33)15-23)39-29(13-22)45-24-17-37-31(38-18-24)42-10-8-40(9-11-42)7-4-28(35)44/h12-15,17-18,21H,2-11,16,19H2,1H3,(H2,35,44)(H,36,43)
InChIKeyXQMDUMCMPTYZPZ-UHFFFAOYSA-N
MW643.14 g/mol
LogP3.61
Rot. Bonds11

About 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide (PubChem CID 146241084) has the molecular formula C31H37ClF2N8O3 and a molecular weight of 643.14 g/mol. Its IUPAC name is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide
PubChem CID146241084
Molecular FormulaC31H37ClF2N8O3
Molecular Weight643.14 g/mol
Exact Mass642.26
IUPAC Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(F)c(F)c(Cl)c3)c2)CC1
InChIInChI=1S/C31H37ClF2N8O3/c1-20(43)36-16-21-2-5-41(6-3-21)19-22-12-27(23-14-25(32)30(34)26(33)15-23)39-29(13-22)45-24-17-37-31(38-18-24)42-10-8-40(9-11-42)7-4-28(35)44/h12-15,17-18,21H,2-11,16,19H2,1H3,(H2,35,44)(H,36,43)
InChIKeyXQMDUMCMPTYZPZ-UHFFFAOYSA-N
XLogP3.61
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.14
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide (CID 146241084) is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(F)c(F)c(Cl)c3)c2)CC1.
What is the InChIKey of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
The InChIKey is XQMDUMCMPTYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N8O3/c1-20(43)36-16-21-2-5-41(6-3-21)19-22-12-27(23-14-25(32)30(34)26(33)15-23)39-29(13-22)45-24-17-37-31(38-18-24)42-10-8-40(9-11-42)7-4-28(35)44/h12-15,17-18,21H,2-11,16,19H2,1H3,(H2,35,44)(H,36,43).
What are the key properties of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide?
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide has a molecular weight of 643.14 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-chloro-4,5-difluorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 146241084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).