N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide

C28H26FN5O3 — CID 143701127

About N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide

N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide (PubChem CID 143701127) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide
• PubChem CID: 143701127
• Molecular Formula: C28H26FN5O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide
• SMILES: COc1cccc([C@@H](Oc2ccc3c(cnn3C3C=CC(F)=CC3)c2)[C@H](C)NC(=O)c2ccncn2)c1
• InChI: InChI=1S/C28H26FN5O3/c1-18(33-28(35)25-12-13-30-17-31-25)27(19-4-3-5-23(14-19)36-2)37-24-10-11-26-20(15-24)16-32-34(26)22-8-6-21(29)7-9-22/h3-8,10-18,22,27H,9H2,1-2H3,(H,33,35)/t18-,22?,27-/m0/s1
• InChIKey: OXPZFJHGLRZDSB-QYXJAZEHSA-N
• XLogP: 5.13
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide (CID 143701127) is N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide is COc1cccc([C@@H](Oc2ccc3c(cnn3C3C=CC(F)=CC3)c2)[C@H](C)NC(=O)c2ccncn2)c1.

What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide?

The InChIKey is OXPZFJHGLRZDSB-QYXJAZEHSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-18(33-28(35)25-12-13-30-17-31-25)27(19-4-3-5-23(14-19)36-2)37-24-10-11-26-20(15-24)16-32-34(26)22-8-6-21(29)7-9-22/h3-8,10-18,22,27H,9H2,1-2H3,(H,33,35)/t18-,22?,27-/m0/s1.

What are the key properties of N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide?

N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 143701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).