[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid

C22H27F2N5O4 — CID 175831538

IUPAC[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1C[C@H](CNC(=O)O)[C@H](F)C1)C(C)C
InChIInChI=1S/C22H27F2N5O4/c1-4-29(13(2)3)21(30)16-7-15(23)5-6-18(16)33-19-9-25-12-27-20(19)28-10-14(17(24)11-28)8-26-22(31)32/h5-7,9,12-14,17,26H,4,8,10-11H2,1-3H3,(H,31,32)/t14-,17+/m0/s1
InChIKeyRRROCAOVXBADQA-WMLDXEAASA-N
MW463.49 g/mol
LogP3.32
Rot. Bonds8

About [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid

[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid (PubChem CID 175831538) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
PubChem CID175831538
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Name[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1C[C@H](CNC(=O)O)[C@H](F)C1)C(C)C
InChIInChI=1S/C22H27F2N5O4/c1-4-29(13(2)3)21(30)16-7-15(23)5-6-18(16)33-19-9-25-12-27-20(19)28-10-14(17(24)11-28)8-26-22(31)32/h5-7,9,12-14,17,26H,4,8,10-11H2,1-3H3,(H,31,32)/t14-,17+/m0/s1
InChIKeyRRROCAOVXBADQA-WMLDXEAASA-N
XLogP3.32
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
CID 175525176
N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfinamido)cyclohexyl]methyl]piperidin-4-yl]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 172558005
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 167205868
2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)
CID 176541360
N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 172794202
N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 172557980
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 174024830
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 138611777

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid (CID 175831538) is [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1C[C@H](CNC(=O)O)[C@H](F)C1)C(C)C.
What is the InChIKey of [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is RRROCAOVXBADQA-WMLDXEAASA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-4-29(13(2)3)21(30)16-7-15(23)5-6-18(16)33-19-9-25-12-27-20(19)28-10-14(17(24)11-28)8-26-22(31)32/h5-7,9,12-14,17,26H,4,8,10-11H2,1-3H3,(H,31,32)/t14-,17+/m0/s1.
What are the key properties of [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid?
[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 463.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 175831538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).