5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C31H34F4N5O4P — CID 143345577

IUPAC5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1=C/C(C)C(NC(=O)c2cc(C(=O)NCC3=CC(C(F)(F)P)=C(F)CC=C3)nc3c(F)cnn23)CCC(C)/C=C\1C(O)=CO
InChIInChI=1S/C31H34F4N5O4P/c1-16-7-8-24(18(3)10-17(2)20(9-16)27(42)15-41)39-30(44)26-12-25(38-28-23(33)14-37-40(26)28)29(43)36-13-19-5-4-6-22(32)21(11-19)31(34,35)45/h4-5,9-12,14-16,18,24,41-42H,6-8,13,45H2,1-3H3,(H,36,43)(H,39,44)/b17-10-,20-9+,27-15?
InChIKeySFYIOWMSRSDXRT-HKKKHBMKSA-N
MW647.61 g/mol
LogP6.17
Rot. Bonds7

About 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143345577) has the molecular formula C31H34F4N5O4P and a molecular weight of 647.61 g/mol. Its IUPAC name is 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143345577
Molecular FormulaC31H34F4N5O4P
Molecular Weight647.61 g/mol
Exact Mass647.23
IUPAC Name5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1=C/C(C)C(NC(=O)c2cc(C(=O)NCC3=CC(C(F)(F)P)=C(F)CC=C3)nc3c(F)cnn23)CCC(C)/C=C\1C(O)=CO
InChIInChI=1S/C31H34F4N5O4P/c1-16-7-8-24(18(3)10-17(2)20(9-16)27(42)15-41)39-30(44)26-12-25(38-28-23(33)14-37-40(26)28)29(43)36-13-19-5-4-6-22(32)21(11-19)31(34,35)45/h4-5,9-12,14-16,18,24,41-42H,6-8,13,45H2,1-3H3,(H,36,43)(H,39,44)/b17-10-,20-9+,27-15?
InChIKeySFYIOWMSRSDXRT-HKKKHBMKSA-N
XLogP6.17
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
CID 143344500
5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propane
CID 143345576
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid
CID 143588414
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143342111
5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587749
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol
CID 143342110
ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587748

Frequently Asked Questions

What is the IUPAC name of 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143345577) is 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC1=C/C(C)C(NC(=O)c2cc(C(=O)NCC3=CC(C(F)(F)P)=C(F)CC=C3)nc3c(F)cnn23)CCC(C)/C=C\1C(O)=CO.
What is the InChIKey of 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SFYIOWMSRSDXRT-HKKKHBMKSA-N. The full InChI is InChI=1S/C31H34F4N5O4P/c1-16-7-8-24(18(3)10-17(2)20(9-16)27(42)15-41)39-30(44)26-12-25(38-28-23(33)14-37-40(26)28)29(43)36-13-19-5-4-6-22(32)21(11-19)31(34,35)45/h4-5,9-12,14-16,18,24,41-42H,6-8,13,45H2,1-3H3,(H,36,43)(H,39,44)/b17-10-,20-9+,27-15?.
What are the key properties of 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 647.61 g/mol, XLogP of 6.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).