4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

C26H27FN4O2 — CID 118046404

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1
InChIInChI=1S/C26H27FN4O2/c27-21-12-17(24-25(28)29-14-23(30-24)16-6-9-18(32)10-7-16)8-11-19(21)26(33)31-22-13-20(22)15-4-2-1-3-5-15/h1-5,8,11-12,14,16,18,20,22,32H,6-7,9-10,13H2,(H2,28,29)(H,31,33)/t16?,18?,20-,22+/m0/s1
InChIKeyZLTSGLGNSWMMSR-QBEBGNSCSA-N
MW446.53 g/mol
LogP4.17
Rot. Bonds5

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide (PubChem CID 118046404) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
PubChem CID118046404
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1
InChIInChI=1S/C26H27FN4O2/c27-21-12-17(24-25(28)29-14-23(30-24)16-6-9-18(32)10-7-16)8-11-19(21)26(33)31-22-13-20(22)15-4-2-1-3-5-15/h1-5,8,11-12,14,16,18,20,22,32H,6-7,9-10,13H2,(H2,28,29)(H,31,33)/t16?,18?,20-,22+/m0/s1
InChIKeyZLTSGLGNSWMMSR-QBEBGNSCSA-N
XLogP4.17
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide (CID 118046404) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The InChIKey is ZLTSGLGNSWMMSR-QBEBGNSCSA-N. The full InChI is InChI=1S/C26H27FN4O2/c27-21-12-17(24-25(28)29-14-23(30-24)16-6-9-18(32)10-7-16)8-11-19(21)26(33)31-22-13-20(22)15-4-2-1-3-5-15/h1-5,8,11-12,14,16,18,20,22,32H,6-7,9-10,13H2,(H2,28,29)(H,31,33)/t16?,18?,20-,22+/m0/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide is sourced from PubChem (CID 118046404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).