N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide

C27H24FN5O3 — CID 57405056

IUPACN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC1
InChIInChI=1S/C27H24FN5O3/c28-19-8-12-22(13-9-19)36-21-10-6-17(7-11-21)23-2-1-3-25(31-23)33-27(35)24(14-20-15-29-16-30-20)32-26(34)18-4-5-18/h1-3,6-13,15-16,18,24H,4-5,14H2,(H,29,30)(H,32,34)(H,31,33,35)/t24-/m0/s1
InChIKeyWSKHJOJDBIXEBG-DEOSSOPVSA-N
MW485.52 g/mol
LogP4.48
Rot. Bonds9

About N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide

N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide (PubChem CID 57405056) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
PubChem CID57405056
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC1
InChIInChI=1S/C27H24FN5O3/c28-19-8-12-22(13-9-19)36-21-10-6-17(7-11-21)23-2-1-3-25(31-23)33-27(35)24(14-20-15-29-16-30-20)32-26(34)18-4-5-18/h1-3,6-13,15-16,18,24H,4-5,14H2,(H,29,30)(H,32,34)(H,31,33,35)/t24-/m0/s1
InChIKeyWSKHJOJDBIXEBG-DEOSSOPVSA-N
XLogP4.48
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide (CID 57405056) is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC1.
What is the InChIKey of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?
The InChIKey is WSKHJOJDBIXEBG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FN5O3/c28-19-8-12-22(13-9-19)36-21-10-6-17(7-11-21)23-2-1-3-25(31-23)33-27(35)24(14-20-15-29-16-30-20)32-26(34)18-4-5-18/h1-3,6-13,15-16,18,24H,4-5,14H2,(H,29,30)(H,32,34)(H,31,33,35)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide has a molecular weight of 485.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 57405056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).