1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea

C21H21F2N5O2 — CID 67189201

IUPAC1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1O[C@H]1CCNC1
InChIInChI=1S/C21H21F2N5O2/c1-28-19(7-9-25-28)16-11-14(3-5-20(16)30-15-6-8-24-12-15)26-21(29)27-18-4-2-13(22)10-17(18)23/h2-5,7,9-11,15,24H,6,8,12H2,1H3,(H2,26,27,29)/t15-/m0/s1
InChIKeyYOVCNNIGBMJHRE-HNNXBMFYSA-N
MW413.43 g/mol
LogP3.75
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea

1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea (PubChem CID 67189201) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea
PubChem CID67189201
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1O[C@H]1CCNC1
InChIInChI=1S/C21H21F2N5O2/c1-28-19(7-9-25-28)16-11-14(3-5-20(16)30-15-6-8-24-12-15)26-21(29)27-18-4-2-13(22)10-17(18)23/h2-5,7,9-11,15,24H,6,8,12H2,1H3,(H2,26,27,29)/t15-/m0/s1
InChIKeyYOVCNNIGBMJHRE-HNNXBMFYSA-N
XLogP3.75
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928096
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-pyrrolidin-3-yloxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928099
1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927855
2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-piperidin-3-yloxyphenyl]acetamide
CID 66927967
N-[3-(2-methylpyrazol-3-yl)-4-piperidin-4-yloxyphenyl]-4-(trifluoromethyl)benzamide
CID 66928193
tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66928049
1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
1-[3-(2-methylpyrazol-3-yl)-4-(morpholin-2-ylmethoxy)phenyl]-3-phenylurea
CID 58964270
(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 90760892
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea (CID 67189201) is 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1O[C@H]1CCNC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea?
The InChIKey is YOVCNNIGBMJHRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-28-19(7-9-25-28)16-11-14(3-5-20(16)30-15-6-8-24-12-15)26-21(29)27-18-4-2-13(22)10-17(18)23/h2-5,7,9-11,15,24H,6,8,12H2,1H3,(H2,26,27,29)/t15-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea?
1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea has a molecular weight of 413.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea is sourced from PubChem (CID 67189201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).