tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C26H37FN6O4 — CID 139340878

IUPACtert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESC=C/C(F)=C(\CC)NCn1cc(C(=O)NCc2c(C)cc(NC(=O)OC(C)(C)C)nc2C)c(C(C)O)n1
InChIInChI=1S/C26H37FN6O4/c1-9-20(27)21(10-2)29-14-33-13-19(23(32-33)17(5)34)24(35)28-12-18-15(3)11-22(30-16(18)4)31-25(36)37-26(6,7)8/h9,11,13,17,29,34H,1,10,12,14H2,2-8H3,(H,28,35)(H,30,31,36)/b21-20-
InChIKeyZHACNYKEEGIJHN-MRCUWXFGSA-N
MW516.62 g/mol
LogP4.55
Rot. Bonds10

About tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 139340878) has the molecular formula C26H37FN6O4 and a molecular weight of 516.62 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID139340878
Molecular FormulaC26H37FN6O4
Molecular Weight516.62 g/mol
Exact Mass516.29
IUPAC Nametert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESC=C/C(F)=C(\CC)NCn1cc(C(=O)NCc2c(C)cc(NC(=O)OC(C)(C)C)nc2C)c(C(C)O)n1
InChIInChI=1S/C26H37FN6O4/c1-9-20(27)21(10-2)29-14-33-13-19(23(32-33)17(5)34)24(35)28-12-18-15(3)11-22(30-16(18)4)31-25(36)37-26(6,7)8/h9,11,13,17,29,34H,1,10,12,14H2,2-8H3,(H,28,35)(H,30,31,36)/b21-20-
InChIKeyZHACNYKEEGIJHN-MRCUWXFGSA-N
XLogP4.55
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 139340878) is tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is C=C/C(F)=C(\CC)NCn1cc(C(=O)NCc2c(C)cc(NC(=O)OC(C)(C)C)nc2C)c(C(C)O)n1.
What is the InChIKey of tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is ZHACNYKEEGIJHN-MRCUWXFGSA-N. The full InChI is InChI=1S/C26H37FN6O4/c1-9-20(27)21(10-2)29-14-33-13-19(23(32-33)17(5)34)24(35)28-12-18-15(3)11-22(30-16(18)4)31-25(36)37-26(6,7)8/h9,11,13,17,29,34H,1,10,12,14H2,2-8H3,(H,28,35)(H,30,31,36)/b21-20-.
What are the key properties of tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 516.62 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[1-[[[(3Z)-4-fluorohexa-3,5-dien-3-yl]amino]methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 139340878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).