N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide

C40H41F2N9O2 — CID 176913806

IUPACN-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESO=C(NCCCNCc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCC(F)(F)C6)c5)cccc43)ncnc2c1)c1ccc2nccn2c1
InChIInChI=1S/C40H41F2N9O2/c41-40(42)12-18-49(26-40)16-4-20-53-31-6-1-5-29(22-31)32-7-2-8-35-33(32)11-17-51(35)38-37-34(47-27-48-38)21-28(24-46-37)23-43-13-3-14-45-39(52)30-9-10-36-44-15-19-50(36)25-30/h1-2,5-10,15,19,21-22,24-25,27,43H,3-4,11-14,16-18,20,23,26H2,(H,45,52)
InChIKeyKZJPOGAJFPSGMM-UHFFFAOYSA-N
MW717.83 g/mol
LogP6.05
Rot. Bonds14

About N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide

N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 176913806) has the molecular formula C40H41F2N9O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID176913806
Molecular FormulaC40H41F2N9O2
Molecular Weight717.83 g/mol
Exact Mass717.34
IUPAC NameN-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESO=C(NCCCNCc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCC(F)(F)C6)c5)cccc43)ncnc2c1)c1ccc2nccn2c1
InChIInChI=1S/C40H41F2N9O2/c41-40(42)12-18-49(26-40)16-4-20-53-31-6-1-5-29(22-31)32-7-2-8-35-33(32)11-17-51(35)38-37-34(47-27-48-38)21-28(24-46-37)23-43-13-3-14-45-39(52)30-9-10-36-44-15-19-50(36)25-30/h1-2,5-10,15,19,21-22,24-25,27,43H,3-4,11-14,16-18,20,23,26H2,(H,45,52)
InChIKeyKZJPOGAJFPSGMM-UHFFFAOYSA-N
XLogP6.05
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 176913806) is N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide is O=C(NCCCNCc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCC(F)(F)C6)c5)cccc43)ncnc2c1)c1ccc2nccn2c1.
What is the InChIKey of N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is KZJPOGAJFPSGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N9O2/c41-40(42)12-18-49(26-40)16-4-20-53-31-6-1-5-29(22-31)32-7-2-8-35-33(32)11-17-51(35)38-37-34(47-27-48-38)21-28(24-46-37)23-43-13-3-14-45-39(52)30-9-10-36-44-15-19-50(36)25-30/h1-2,5-10,15,19,21-22,24-25,27,43H,3-4,11-14,16-18,20,23,26H2,(H,45,52).
What are the key properties of N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 717.83 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methylamino]propyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 176913806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).