tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride

C55H68Cl2N10O4 — CID 157241779

IUPACtert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(CC3CCNCC3)c2)c1.Cl.Cl
InChIInChI=1S/C30H37N5O3.C25H29N5O.2ClH/c1-20-5-6-23(28(36)33-25-7-8-25)15-27(20)24-17-32-35(19-24)26-14-22(16-31-18-26)13-21-9-11-34(12-10-21)29(37)38-30(2,3)4;1-17-2-3-20(25(31)29-22-4-5-22)12-24(17)21-14-28-30(16-21)23-11-19(13-27-15-23)10-18-6-8-26-9-7-18;;/h5-6,14-19,21,25H,7-13H2,1-4H3,(H,33,36);2-3,11-16,18,22,26H,4-10H2,1H3,(H,29,31);2*1H
InChIKeyCWOYHNBMEPKXFP-UHFFFAOYSA-N
MW1004.12 g/mol
LogP9.85
Rot. Bonds12

About tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride

tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride (PubChem CID 157241779) has the molecular formula C55H68Cl2N10O4 and a molecular weight of 1004.12 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride
PubChem CID157241779
Molecular FormulaC55H68Cl2N10O4
Molecular Weight1004.12 g/mol
Exact Mass1002.48
IUPAC Nametert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(CC3CCNCC3)c2)c1.Cl.Cl
InChIInChI=1S/C30H37N5O3.C25H29N5O.2ClH/c1-20-5-6-23(28(36)33-25-7-8-25)15-27(20)24-17-32-35(19-24)26-14-22(16-31-18-26)13-21-9-11-34(12-10-21)29(37)38-30(2,3)4;1-17-2-3-20(25(31)29-22-4-5-22)12-24(17)21-14-28-30(16-21)23-11-19(13-27-15-23)10-18-6-8-26-9-7-18;;/h5-6,14-19,21,25H,7-13H2,1-4H3,(H,33,36);2-3,11-16,18,22,26H,4-10H2,1H3,(H,29,31);2*1H
InChIKeyCWOYHNBMEPKXFP-UHFFFAOYSA-N
XLogP9.85
TPSA161.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.12
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride with MolForge

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Related Compounds

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US10138222, Example 155
CID 134325339
US10138222, Example 154
CID 134325346
US10138222, Example 160
CID 134325362
US10138222, Example 45
CID 134325375
US10138222, Example 162
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US10138222, Example 144
CID 134325389
US10138222, Example 140
CID 134325391
US10138222, Example 125
CID 134325401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride?
The IUPAC name of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride (CID 157241779) is tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride.
What is the SMILES notation for tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride?
The canonical SMILES for tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(CC3CCNCC3)c2)c1.Cl.Cl.
What is the InChIKey of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride?
The InChIKey is CWOYHNBMEPKXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3.C25H29N5O.2ClH/c1-20-5-6-23(28(36)33-25-7-8-25)15-27(20)24-17-32-35(19-24)26-14-22(16-31-18-26)13-21-9-11-34(12-10-21)29(37)38-30(2,3)4;1-17-2-3-20(25(31)29-22-4-5-22)12-24(17)21-14-28-30(16-21)23-11-19(13-27-15-23)10-18-6-8-26-9-7-18;;/h5-6,14-19,21,25H,7-13H2,1-4H3,(H,33,36);2-3,11-16,18,22,26H,4-10H2,1H3,(H,29,31);2*1H.
What are the key properties of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride?
tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride has a molecular weight of 1004.12 g/mol, XLogP of 9.85, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate;N-cyclopropyl-4-methyl-3-[1-[5-(piperidin-4-ylmethyl)-3-pyridinyl]pyrazol-4-yl]benzamide;dihydrochloride is sourced from PubChem (CID 157241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).