(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide

C24H21F2N5O2 — CID 170967777

IUPAC(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
SMILESC=CCC(O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3n3ccnc23)cn1
InChIInChI=1S/C24H21F2N5O2/c1-3-4-20(32)18-7-13(2)16(12-28-18)15-8-14-11-29-21(30-23(33)17-10-24(17,25)26)9-19(14)31-6-5-27-22(15)31/h3,5-9,11-12,17,20,32H,1,4,10H2,2H3,(H,29,30,33)/t17-,20?/m1/s1
InChIKeyCQRMGUXVBDEHGN-DIAVIDTQSA-N
MW449.46 g/mol
LogP4.46
Rot. Bonds6

About (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide

(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide (PubChem CID 170967777) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
PubChem CID170967777
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
SMILESC=CCC(O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3n3ccnc23)cn1
InChIInChI=1S/C24H21F2N5O2/c1-3-4-20(32)18-7-13(2)16(12-28-18)15-8-14-11-29-21(30-23(33)17-10-24(17,25)26)9-19(14)31-6-5-27-22(15)31/h3,5-9,11-12,17,20,32H,1,4,10H2,2H3,(H,29,30,33)/t17-,20?/m1/s1
InChIKeyCQRMGUXVBDEHGN-DIAVIDTQSA-N
XLogP4.46
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide (CID 170967777) is (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide is C=CCC(O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3n3ccnc23)cn1.
What is the InChIKey of (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
The InChIKey is CQRMGUXVBDEHGN-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-3-4-20(32)18-7-13(2)16(12-28-18)15-8-14-11-29-21(30-23(33)17-10-24(17,25)26)9-19(14)31-6-5-27-22(15)31/h3,5-9,11-12,17,20,32H,1,4,10H2,2H3,(H,29,30,33)/t17-,20?/m1/s1.
What are the key properties of (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170967777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).