2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium

C29H34ClF2I3N5O3V — CID 158587315

IUPAC2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium
SMILESCC(C)CN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3C[C@@H]4C(CC(=O)O)[C@@H]4C3)nn12)[C@H](C)C(C)C.I[V](I)I
InChIInChI=1S/C29H34ClF2N5O3.3HI.V/c1-14(2)11-36(16(5)15(3)4)26-10-23(17-6-21(31)28(30)22(32)7-17)33-25-9-24(34-37(25)26)29(40)35-12-19-18(8-27(38)39)20(19)13-35;;;;/h6-7,9-10,14-16,18-20H,8,11-13H2,1-5H3,(H,38,39);3*1H;/q;;;;+3/p-3/t16-,18?,19-,20+;;;;/m1..../s1
InChIKeyHTZJLWSFHKQAQH-QVCCYDRSSA-K
MW1005.73 g/mol
LogP8.28
Rot. Bonds9

About 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium

2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium (PubChem CID 158587315) has the molecular formula C29H34ClF2I3N5O3V and a molecular weight of 1005.73 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium.

Molecular Properties

Compound Name2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium
PubChem CID158587315
Molecular FormulaC29H34ClF2I3N5O3V
Molecular Weight1005.73 g/mol
Exact Mass1004.89
IUPAC Name2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium
SMILESCC(C)CN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3C[C@@H]4C(CC(=O)O)[C@@H]4C3)nn12)[C@H](C)C(C)C.I[V](I)I
InChIInChI=1S/C29H34ClF2N5O3.3HI.V/c1-14(2)11-36(16(5)15(3)4)26-10-23(17-6-21(31)28(30)22(32)7-17)33-25-9-24(34-37(25)26)29(40)35-12-19-18(8-27(38)39)20(19)13-35;;;;/h6-7,9-10,14-16,18-20H,8,11-13H2,1-5H3,(H,38,39);3*1H;/q;;;;+3/p-3/t16-,18?,19-,20+;;;;/m1..../s1
InChIKeyHTZJLWSFHKQAQH-QVCCYDRSSA-K
XLogP8.28
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.73
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium?
The IUPAC name of 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium (CID 158587315) is 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium.
What is the SMILES notation for 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium?
The canonical SMILES for 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium is CC(C)CN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3C[C@@H]4C(CC(=O)O)[C@@H]4C3)nn12)[C@H](C)C(C)C.I[V](I)I.
What is the InChIKey of 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium?
The InChIKey is HTZJLWSFHKQAQH-QVCCYDRSSA-K. The full InChI is InChI=1S/C29H34ClF2N5O3.3HI.V/c1-14(2)11-36(16(5)15(3)4)26-10-23(17-6-21(31)28(30)22(32)7-17)33-25-9-24(34-37(25)26)29(40)35-12-19-18(8-27(38)39)20(19)13-35;;;;/h6-7,9-10,14-16,18-20H,8,11-13H2,1-5H3,(H,38,39);3*1H;/q;;;;+3/p-3/t16-,18?,19-,20+;;;;/m1..../s1.
What are the key properties of 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium?
2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium has a molecular weight of 1005.73 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium is sourced from PubChem (CID 158587315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).