4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C30H26FN9O — CID 177367893

IUPAC4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cc(-c3nc(CNC4COC4)ccc3F)cn2)c1
InChIInChI=1S/C30H26FN9O/c1-39-17-34-38-30(39)25-8-18(11-32)2-6-24(25)20-9-27(19-3-4-19)37-28(10-20)40-14-21(12-35-40)29-26(31)7-5-22(36-29)13-33-23-15-41-16-23/h2,5-10,12,14,17,19,23,33H,3-4,13,15-16H2,1H3
InChIKeyRTWMPNYNJZYHIZ-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.17
Rot. Bonds8

About 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 177367893) has the molecular formula C30H26FN9O and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID177367893
Molecular FormulaC30H26FN9O
Molecular Weight547.60 g/mol
Exact Mass547.22
IUPAC Name4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cc(-c3nc(CNC4COC4)ccc3F)cn2)c1
InChIInChI=1S/C30H26FN9O/c1-39-17-34-38-30(39)25-8-18(11-32)2-6-24(25)20-9-27(19-3-4-19)37-28(10-20)40-14-21(12-35-40)29-26(31)7-5-22(36-29)13-33-23-15-41-16-23/h2,5-10,12,14,17,19,23,33H,3-4,13,15-16H2,1H3
InChIKeyRTWMPNYNJZYHIZ-UHFFFAOYSA-N
XLogP4.17
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Related Compounds

N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587716
4-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-6-[(1-methylpyrazol-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 86287742
2-[[3-Cyano-1-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]amino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 89931478
US9896435, Example 10
CID 76285012
US9896435, Example 11
CID 76285013
US9896435, Example 21
CID 76285100
5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 78318989
US9433622, Dmx-53
CID 78323189
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 90292734
3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118370663
2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118370664
US10071079, Example 469
CID 132272335

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 177367893) is 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cc(-c3nc(CNC4COC4)ccc3F)cn2)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is RTWMPNYNJZYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O/c1-39-17-34-38-30(39)25-8-18(11-32)2-6-24(25)20-9-27(19-3-4-19)37-28(10-20)40-14-21(12-35-40)29-26(31)7-5-22(36-29)13-33-23-15-41-16-23/h2,5-10,12,14,17,19,23,33H,3-4,13,15-16H2,1H3.
What are the key properties of 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 547.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[4-[3-fluoro-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 177367893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).