(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C38H40F3N9O4 — CID 135319195

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)nc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C38H40F3N9O4/c1-6-8-9-11-31(52)44-20-37-15-28(36(54)47-35-21(3)12-13-29(46-35)38(39,40)41)50(30(37)16-37)32(53)19-49-34-25(33(48-49)22(4)51)14-27(45-26(34)10-7-2)24-17-42-23(5)43-18-24/h6-7,12-14,17-18,28,30H,1-2,8-11,15-16,19-20H2,3-5H3,(H,44,52)(H,46,47,54)/t28-,30+,37-/m0/s1
InChIKeyYSSSGHBKPJELAX-JIBHKBFHSA-N
MW743.79 g/mol
LogP5.32
Rot. Bonds14

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135319195) has the molecular formula C38H40F3N9O4 and a molecular weight of 743.79 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135319195
Molecular FormulaC38H40F3N9O4
Molecular Weight743.79 g/mol
Exact Mass743.32
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)nc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C38H40F3N9O4/c1-6-8-9-11-31(52)44-20-37-15-28(36(54)47-35-21(3)12-13-29(46-35)38(39,40)41)50(30(37)16-37)32(53)19-49-34-25(33(48-49)22(4)51)14-27(45-26(34)10-7-2)24-17-42-23(5)43-18-24/h6-7,12-14,17-18,28,30H,1-2,8-11,15-16,19-20H2,3-5H3,(H,44,52)(H,46,47,54)/t28-,30+,37-/m0/s1
InChIKeyYSSSGHBKPJELAX-JIBHKBFHSA-N
XLogP5.32
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135319195) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)nc(CC=C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YSSSGHBKPJELAX-JIBHKBFHSA-N. The full InChI is InChI=1S/C38H40F3N9O4/c1-6-8-9-11-31(52)44-20-37-15-28(36(54)47-35-21(3)12-13-29(46-35)38(39,40)41)50(30(37)16-37)32(53)19-49-34-25(33(48-49)22(4)51)14-27(45-26(34)10-7-2)24-17-42-23(5)43-18-24/h6-7,12-14,17-18,28,30H,1-2,8-11,15-16,19-20H2,3-5H3,(H,44,52)(H,46,47,54)/t28-,30+,37-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 743.79 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135319195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).