4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide

C25H22FN5O — CID 118045857

IUPAC4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H]4C[C@@H]4c4ccccc4)c(F)c3)c2)cn1
InChIInChI=1S/C25H22FN5O/c1-31-14-18(13-29-31)17-9-21(24(27)28-12-17)16-7-8-19(22(26)10-16)25(32)30-23-11-20(23)15-5-3-2-4-6-15/h2-10,12-14,20,23H,11H2,1H3,(H2,27,28)(H,30,32)/t20-,23+/m1/s1
InChIKeyLCEMGBHPVLAXCQ-OFNKIYASSA-N
MW427.48 g/mol
LogP4.16
Rot. Bonds5

About 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide (PubChem CID 118045857) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
PubChem CID118045857
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H]4C[C@@H]4c4ccccc4)c(F)c3)c2)cn1
InChIInChI=1S/C25H22FN5O/c1-31-14-18(13-29-31)17-9-21(24(27)28-12-17)16-7-8-19(22(26)10-16)25(32)30-23-11-20(23)15-5-3-2-4-6-15/h2-10,12-14,20,23H,11H2,1H3,(H2,27,28)(H,30,32)/t20-,23+/m1/s1
InChIKeyLCEMGBHPVLAXCQ-OFNKIYASSA-N
XLogP4.16
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide?
The IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide (CID 118045857) is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H]4C[C@@H]4c4ccccc4)c(F)c3)c2)cn1.
What is the InChIKey of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide?
The InChIKey is LCEMGBHPVLAXCQ-OFNKIYASSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-31-14-18(13-29-31)17-9-21(24(27)28-12-17)16-7-8-19(22(26)10-16)25(32)30-23-11-20(23)15-5-3-2-4-6-15/h2-10,12-14,20,23H,11H2,1H3,(H2,27,28)(H,30,32)/t20-,23+/m1/s1.
What are the key properties of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide?
4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide is sourced from PubChem (CID 118045857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).