5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide

C44H47F2N9O5 — CID 178136112

IUPAC5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide
SMILESCOc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)CC(C)C)ccc1CN(c1ccc(F)cc1F)c1cc(C2=CC3=C(c4ccnnc4)C=CNC3C=C2)cnc1OC
InChIInChI=1S/C44H47F2N9O5/c1-26(2)18-41(56)54-37(6-5-15-49-44(47)58)42(57)53-32-10-7-29(40(22-32)59-3)25-55(38-12-9-31(45)21-35(38)46)39-20-30(23-50-43(39)60-4)27-8-11-36-34(19-27)33(14-16-48-36)28-13-17-51-52-24-28/h7-14,16-17,19-24,26,36-37,48H,5-6,15,18,25H2,1-4H3,(H,53,57)(H,54,56)(H3,47,49,58)
InChIKeyDOXCHVAOEIFPRM-UHFFFAOYSA-N
MW819.91 g/mol
LogP6.32
Rot. Bonds17

About 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide

5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide (PubChem CID 178136112) has the molecular formula C44H47F2N9O5 and a molecular weight of 819.91 g/mol. Its IUPAC name is 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide
PubChem CID178136112
Molecular FormulaC44H47F2N9O5
Molecular Weight819.91 g/mol
Exact Mass819.37
IUPAC Name5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide
SMILESCOc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)CC(C)C)ccc1CN(c1ccc(F)cc1F)c1cc(C2=CC3=C(c4ccnnc4)C=CNC3C=C2)cnc1OC
InChIInChI=1S/C44H47F2N9O5/c1-26(2)18-41(56)54-37(6-5-15-49-44(47)58)42(57)53-32-10-7-29(40(22-32)59-3)25-55(38-12-9-31(45)21-35(38)46)39-20-30(23-50-43(39)60-4)27-8-11-36-34(19-27)33(14-16-48-36)28-13-17-51-52-24-28/h7-14,16-17,19-24,26,36-37,48H,5-6,15,18,25H2,1-4H3,(H,53,57)(H,54,56)(H3,47,49,58)
InChIKeyDOXCHVAOEIFPRM-UHFFFAOYSA-N
XLogP6.32
TPSA185.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide?
The IUPAC name of 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide (CID 178136112) is 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide.
What is the SMILES notation for 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide?
The canonical SMILES for 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide is COc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)CC(C)C)ccc1CN(c1ccc(F)cc1F)c1cc(C2=CC3=C(c4ccnnc4)C=CNC3C=C2)cnc1OC.
What is the InChIKey of 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide?
The InChIKey is DOXCHVAOEIFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N9O5/c1-26(2)18-41(56)54-37(6-5-15-49-44(47)58)42(57)53-32-10-7-29(40(22-32)59-3)25-55(38-12-9-31(45)21-35(38)46)39-20-30(23-50-43(39)60-4)27-8-11-36-34(19-27)33(14-16-48-36)28-13-17-51-52-24-28/h7-14,16-17,19-24,26,36-37,48H,5-6,15,18,25H2,1-4H3,(H,53,57)(H,54,56)(H3,47,49,58).
What are the key properties of 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide?
5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide has a molecular weight of 819.91 g/mol, XLogP of 6.32, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide is sourced from PubChem (CID 178136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).