N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide

C39H44F2N10O3 — CID 154943054

IUPACN-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5ncccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CCN(CC2CCNC2)CC1
InChIInChI=1S/C39H44F2N10O3/c1-2-26-21-28(5-6-29(26)38(53)45-13-3-12-44-37(52)27-10-18-50(19-11-27)24-25-9-16-42-22-25)49-35-36-48-23-31(51(36)20-17-43-35)30-7-8-32(34(41)33(30)40)54-39-46-14-4-15-47-39/h4-8,14-15,17,20-21,23,25,27,42H,2-3,9-13,16,18-19,22,24H2,1H3,(H,43,49)(H,44,52)(H,45,53)
InChIKeyZKKQWAKSNAYOMK-UHFFFAOYSA-N
MW738.84 g/mol
LogP5.12
Rot. Bonds14

About N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide

N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 154943054) has the molecular formula C39H44F2N10O3 and a molecular weight of 738.84 g/mol. Its IUPAC name is N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID154943054
Molecular FormulaC39H44F2N10O3
Molecular Weight738.84 g/mol
Exact Mass738.36
IUPAC NameN-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5ncccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CCN(CC2CCNC2)CC1
InChIInChI=1S/C39H44F2N10O3/c1-2-26-21-28(5-6-29(26)38(53)45-13-3-12-44-37(52)27-10-18-50(19-11-27)24-25-9-16-42-22-25)49-35-36-48-23-31(51(36)20-17-43-35)30-7-8-32(34(41)33(30)40)54-39-46-14-4-15-47-39/h4-8,14-15,17,20-21,23,25,27,42H,2-3,9-13,16,18-19,22,24H2,1H3,(H,43,49)(H,44,52)(H,45,53)
InChIKeyZKKQWAKSNAYOMK-UHFFFAOYSA-N
XLogP5.12
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide (CID 154943054) is N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ncccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CCN(CC2CCNC2)CC1.
What is the InChIKey of N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is ZKKQWAKSNAYOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N10O3/c1-2-26-21-28(5-6-29(26)38(53)45-13-3-12-44-37(52)27-10-18-50(19-11-27)24-25-9-16-42-22-25)49-35-36-48-23-31(51(36)20-17-43-35)30-7-8-32(34(41)33(30)40)54-39-46-14-4-15-47-39/h4-8,14-15,17,20-21,23,25,27,42H,2-3,9-13,16,18-19,22,24H2,1H3,(H,43,49)(H,44,52)(H,45,53).
What are the key properties of N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide?
N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 738.84 g/mol, XLogP of 5.12, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 154943054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).