methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate

C27H29FN6O3 — CID 163632699

IUPACmethyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C3=CC(F)C(c4cnn(C)c4Nc4cncc(OC(C)C)n4)N=C3)cc2)CC1
InChIInChI=1S/C27H29FN6O3/c1-16(2)37-23-15-29-14-22(32-23)33-25-20(13-31-34(25)3)24-21(28)11-18(12-30-24)17-5-7-19(8-6-17)27(9-10-27)26(35)36-4/h5-8,11-16,21,24H,9-10H2,1-4H3,(H,32,33)
InChIKeyHXMMSYGOOFGCOQ-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.49
Rot. Bonds8

About methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 163632699) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID163632699
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Namemethyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C3=CC(F)C(c4cnn(C)c4Nc4cncc(OC(C)C)n4)N=C3)cc2)CC1
InChIInChI=1S/C27H29FN6O3/c1-16(2)37-23-15-29-14-22(32-23)33-25-20(13-31-34(25)3)24-21(28)11-18(12-30-24)17-5-7-19(8-6-17)27(9-10-27)26(35)36-4/h5-8,11-16,21,24H,9-10H2,1-4H3,(H,32,33)
InChIKeyHXMMSYGOOFGCOQ-UHFFFAOYSA-N
XLogP4.49
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate (CID 163632699) is methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(C3=CC(F)C(c4cnn(C)c4Nc4cncc(OC(C)C)n4)N=C3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is HXMMSYGOOFGCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-16(2)37-23-15-29-14-22(32-23)33-25-20(13-31-34(25)3)24-21(28)11-18(12-30-24)17-5-7-19(8-6-17)27(9-10-27)26(35)36-4/h5-8,11-16,21,24H,9-10H2,1-4H3,(H,32,33).
What are the key properties of methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-fluoro-2-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)amino]pyrazol-4-yl]-2,3-dihydropyridin-5-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163632699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).