2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C23H20FN7O3 — CID 118196239

IUPAC2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCn1ncc2c(Oc3ccc(-c4nc(N[C@H]5CCNC5=O)cc(C(N)=O)n4)cc3)ccc(F)c21
InChIInChI=1S/C23H20FN7O3/c1-31-20-14(11-27-31)18(7-6-15(20)24)34-13-4-2-12(3-5-13)22-29-17(21(25)32)10-19(30-22)28-16-8-9-26-23(16)33/h2-7,10-11,16H,8-9H2,1H3,(H2,25,32)(H,26,33)(H,28,29,30)/t16-/m0/s1
InChIKeyVTIAGXARPPOPKJ-INIZCTEOSA-N
MW461.46 g/mol
LogP2.36
Rot. Bonds6

About 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118196239) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID118196239
Molecular FormulaC23H20FN7O3
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Name2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCn1ncc2c(Oc3ccc(-c4nc(N[C@H]5CCNC5=O)cc(C(N)=O)n4)cc3)ccc(F)c21
InChIInChI=1S/C23H20FN7O3/c1-31-20-14(11-27-31)18(7-6-15(20)24)34-13-4-2-12(3-5-13)22-29-17(21(25)32)10-19(30-22)28-16-8-9-26-23(16)33/h2-7,10-11,16H,8-9H2,1H3,(H2,25,32)(H,26,33)(H,28,29,30)/t16-/m0/s1
InChIKeyVTIAGXARPPOPKJ-INIZCTEOSA-N
XLogP2.36
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 118196239) is 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is Cn1ncc2c(Oc3ccc(-c4nc(N[C@H]5CCNC5=O)cc(C(N)=O)n4)cc3)ccc(F)c21.
What is the InChIKey of 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is VTIAGXARPPOPKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-31-20-14(11-27-31)18(7-6-15(20)24)34-13-4-2-12(3-5-13)22-29-17(21(25)32)10-19(30-22)28-16-8-9-26-23(16)33/h2-7,10-11,16H,8-9H2,1H3,(H2,25,32)(H,26,33)(H,28,29,30)/t16-/m0/s1.
What are the key properties of 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 461.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118196239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).