trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C20H23N3O2 — CID 134817505

IUPACtrans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1
InChIKeyKBYVLVXBCRUYTD-VHSSKADRSA-N
MW337.42 g/mol
LogP3.41
Rot. Bonds6

About trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 134817505) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID134817505
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nametrans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1
InChIKeyKBYVLVXBCRUYTD-VHSSKADRSA-N
XLogP3.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 134817505) is trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is KBYVLVXBCRUYTD-VHSSKADRSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[(1S)-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 134817505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).