tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate

C22H31N5O4 — CID 118969832

IUPACtert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate
SMILESCOC(=O)c1ccncc1Nc1cn([C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C22H31N5O4/c1-15-19(24-18-13-23-10-8-17(18)20(28)30-5)14-27(25-15)16-7-6-11-26(12-9-16)21(29)31-22(2,3)4/h8,10,13-14,16,24H,6-7,9,11-12H2,1-5H3/t16-/m1/s1
InChIKeySGNUZDGHTLAVMZ-MRXNPFEDSA-N
MW429.52 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate

tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate (PubChem CID 118969832) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate
PubChem CID118969832
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nametert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate
SMILESCOC(=O)c1ccncc1Nc1cn([C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C22H31N5O4/c1-15-19(24-18-13-23-10-8-17(18)20(28)30-5)14-27(25-15)16-7-6-11-26(12-9-16)21(29)31-22(2,3)4/h8,10,13-14,16,24H,6-7,9,11-12H2,1-5H3/t16-/m1/s1
InChIKeySGNUZDGHTLAVMZ-MRXNPFEDSA-N
XLogP4.08
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961783
tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate
CID 118969833
methyl 3-[[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118969788
3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961824
3-[[3-methyl-1-(1-phenylpiperidin-4-yl)pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961719
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
methyl 3-[[3-methyl-1-[(3S,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118970016
tert-butyl 3-(4-carbamoyl-3-methylpyrazol-1-yl)piperidine-1-carboxylate;ethane;methane
CID 144571732
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 155458519
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate (CID 118969832) is tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate is COC(=O)c1ccncc1Nc1cn([C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)nc1C.
What is the InChIKey of tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate?
The InChIKey is SGNUZDGHTLAVMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-15-19(24-18-13-23-10-8-17(18)20(28)30-5)14-27(25-15)16-7-6-11-26(12-9-16)21(29)31-22(2,3)4/h8,10,13-14,16,24H,6-7,9,11-12H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate?
tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118969832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).