3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide

C30H38N8O3 — CID 170452489

IUPAC3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
SMILESCN1CCN(c2ccc3nc(C[C@H](NC(=O)c4cc(C(C)(C)C)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)CC1
InChIInChI=1S/C30H38N8O3/c1-29(2,3)25-17-23(38(35-25)19-5-6-19)28(40)33-22(27(39)34-30(18-31)9-10-30)16-26-32-21-8-7-20(15-24(21)41-26)37-13-11-36(4)12-14-37/h7-8,15,17,19,22H,5-6,9-14,16H2,1-4H3,(H,33,40)(H,34,39)/t22-/m0/s1
InChIKeyDGLSVFIZKITMJD-QFIPXVFZSA-N
MW558.69 g/mol
LogP2.92
Rot. Bonds8

About 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide (PubChem CID 170452489) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
PubChem CID170452489
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
SMILESCN1CCN(c2ccc3nc(C[C@H](NC(=O)c4cc(C(C)(C)C)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)CC1
InChIInChI=1S/C30H38N8O3/c1-29(2,3)25-17-23(38(35-25)19-5-6-19)28(40)33-22(27(39)34-30(18-31)9-10-30)16-26-32-21-8-7-20(15-24(21)41-26)37-13-11-36(4)12-14-37/h7-8,15,17,19,22H,5-6,9-14,16H2,1-4H3,(H,33,40)(H,34,39)/t22-/m0/s1
InChIKeyDGLSVFIZKITMJD-QFIPXVFZSA-N
XLogP2.92
TPSA132.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide (CID 170452489) is 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide is CN1CCN(c2ccc3nc(C[C@H](NC(=O)c4cc(C(C)(C)C)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)CC1.
What is the InChIKey of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?
The InChIKey is DGLSVFIZKITMJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-29(2,3)25-17-23(38(35-25)19-5-6-19)28(40)33-22(27(39)34-30(18-31)9-10-30)16-26-32-21-8-7-20(15-24(21)41-26)37-13-11-36(4)12-14-37/h7-8,15,17,19,22H,5-6,9-14,16H2,1-4H3,(H,33,40)(H,34,39)/t22-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide has a molecular weight of 558.69 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 170452489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).