N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide

C22H35N5O2 — CID 126736716

IUPACN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C2CC2)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C22H35N5O2/c1-22(2,3)24-20(28)13-27-16-7-8-17(27)10-14(9-16)12-23-21(29)19-11-18(15-5-6-15)25-26(19)4/h11,14-17H,5-10,12-13H2,1-4H3,(H,23,29)(H,24,28)/t14?,16-,17+
InChIKeyFTFKYXISZUNASU-ZXFUBFMLSA-N
MW401.56 g/mol
LogP2.18
Rot. Bonds6

About N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide

N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide (PubChem CID 126736716) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
PubChem CID126736716
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C2CC2)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C22H35N5O2/c1-22(2,3)24-20(28)13-27-16-7-8-17(27)10-14(9-16)12-23-21(29)19-11-18(15-5-6-15)25-26(19)4/h11,14-17H,5-10,12-13H2,1-4H3,(H,23,29)(H,24,28)/t14?,16-,17+
InChIKeyFTFKYXISZUNASU-ZXFUBFMLSA-N
XLogP2.18
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide (CID 126736716) is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide is Cn1nc(C2CC2)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C.
What is the InChIKey of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
The InChIKey is FTFKYXISZUNASU-ZXFUBFMLSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-22(2,3)24-20(28)13-27-16-7-8-17(27)10-14(9-16)12-23-21(29)19-11-18(15-5-6-15)25-26(19)4/h11,14-17H,5-10,12-13H2,1-4H3,(H,23,29)(H,24,28)/t14?,16-,17+.
What are the key properties of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 126736716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).