2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C45H50ClN9O3 — CID 176983534

IUPAC2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C3CCN(c4ncc(C(O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2N1
InChIInChI=1S/C45H50ClN9O3/c1-25-19-37(56)51-35-8-6-7-32(39(35)50-25)27-12-14-36-33(20-27)38(26-9-10-26)53-55(36)30-15-17-54(18-16-30)43-48-23-29(24-49-43)40(57)52-41-44(2,3)42(45(41,4)5)58-31-13-11-28(22-47)34(46)21-31/h6-8,11-14,20-21,23-26,30,40-42,50,52,57H,9-10,15-19H2,1-5H3,(H,51,56)/t25-,40?,41?,42?/m1/s1
InChIKeyMDHBNKQCDFGZBX-JKLQYLNQSA-N
MW800.41 g/mol
LogP8.34
Rot. Bonds9

About 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 176983534) has the molecular formula C45H50ClN9O3 and a molecular weight of 800.41 g/mol. Its IUPAC name is 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
PubChem CID176983534
Molecular FormulaC45H50ClN9O3
Molecular Weight800.41 g/mol
Exact Mass799.37
IUPAC Name2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C3CCN(c4ncc(C(O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2N1
InChIInChI=1S/C45H50ClN9O3/c1-25-19-37(56)51-35-8-6-7-32(39(35)50-25)27-12-14-36-33(20-27)38(26-9-10-26)53-55(36)30-15-17-54(18-16-30)43-48-23-29(24-49-43)40(57)52-41-44(2,3)42(45(41,4)5)58-31-13-11-28(22-47)34(46)21-31/h6-8,11-14,20-21,23-26,30,40-42,50,52,57H,9-10,15-19H2,1-5H3,(H,51,56)/t25-,40?,41?,42?/m1/s1
InChIKeyMDHBNKQCDFGZBX-JKLQYLNQSA-N
XLogP8.34
TPSA153.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.41
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 176983534) is 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C3CCN(c4ncc(C(O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2N1.
What is the InChIKey of 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The InChIKey is MDHBNKQCDFGZBX-JKLQYLNQSA-N. The full InChI is InChI=1S/C45H50ClN9O3/c1-25-19-37(56)51-35-8-6-7-32(39(35)50-25)27-12-14-36-33(20-27)38(26-9-10-26)53-55(36)30-15-17-54(18-16-30)43-48-23-29(24-49-43)40(57)52-41-44(2,3)42(45(41,4)5)58-31-13-11-28(22-47)34(46)21-31/h6-8,11-14,20-21,23-26,30,40-42,50,52,57H,9-10,15-19H2,1-5H3,(H,51,56)/t25-,40?,41?,42?/m1/s1.
What are the key properties of 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 800.41 g/mol, XLogP of 8.34, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[[2-[4-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]piperidin-1-yl]pyrimidin-5-yl]-hydroxymethyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 176983534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).