tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate

C22H31N5O4 — CID 118969833

IUPACtert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate
SMILESCOC(=O)c1ccncc1Nc1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H31N5O4/c1-15-18(25-19-13-23-10-8-17(19)20(28)30-5)14-24-27(15)16-7-6-11-26(12-9-16)21(29)31-22(2,3)4/h8,10,13-14,16,25H,6-7,9,11-12H2,1-5H3/t16-/m0/s1
InChIKeyFEKBRCGROSJYPH-INIZCTEOSA-N
MW429.52 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate

tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate (PubChem CID 118969833) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate
PubChem CID118969833
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nametert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate
SMILESCOC(=O)c1ccncc1Nc1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H31N5O4/c1-15-18(25-19-13-23-10-8-17(19)20(28)30-5)14-24-27(15)16-7-6-11-26(12-9-16)21(29)31-22(2,3)4/h8,10,13-14,16,25H,6-7,9,11-12H2,1-5H3/t16-/m0/s1
InChIKeyFEKBRCGROSJYPH-INIZCTEOSA-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 (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961824
tert-butyl (4R)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-3-methylpyrazol-1-yl]azepane-1-carboxylate
CID 118969832
methyl 3-[[3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961783
methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961699
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
methyl 3-[[5-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118961749
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate (CID 118969833) is tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate is COC(=O)c1ccncc1Nc1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate?
The InChIKey is FEKBRCGROSJYPH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-15-18(25-19-13-23-10-8-17(19)20(28)30-5)14-24-27(15)16-7-6-11-26(12-9-16)21(29)31-22(2,3)4/h8,10,13-14,16,25H,6-7,9,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate?
tert-butyl (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-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 (4S)-4-[4-[(4-methoxycarbonyl-3-pyridinyl)amino]-5-methylpyrazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118969833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).