1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C29H35F2N7O2 — CID 71041455

IUPAC1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCCn1cc(-c2nn(C3C=CC=CC3)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C29H35F2N7O2/c1-4-37-16-21(15-32-37)27-19(2)28(38(35-27)22-8-6-5-7-9-22)34-29(39)33-26-18-36(12-13-40-3)17-23(26)20-10-11-24(30)25(31)14-20/h5-8,10-11,14-16,22-23,26H,4,9,12-13,17-18H2,1-3H3,(H2,33,34,39)/t22?,23-,26+/m0/s1
InChIKeyYNCUSHGCPDJFAW-FITRJGIZSA-N
MW551.64 g/mol
LogP4.65
Rot. Bonds9

About 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041455) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041455
Molecular FormulaC29H35F2N7O2
Molecular Weight551.64 g/mol
Exact Mass551.28
IUPAC Name1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCCn1cc(-c2nn(C3C=CC=CC3)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C29H35F2N7O2/c1-4-37-16-21(15-32-37)27-19(2)28(38(35-27)22-8-6-5-7-9-22)34-29(39)33-26-18-36(12-13-40-3)17-23(26)20-10-11-24(30)25(31)14-20/h5-8,10-11,14-16,22-23,26H,4,9,12-13,17-18H2,1-3H3,(H2,33,34,39)/t22?,23-,26+/m0/s1
InChIKeyYNCUSHGCPDJFAW-FITRJGIZSA-N
XLogP4.65
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041455) is 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is CCn1cc(-c2nn(C3C=CC=CC3)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)c2C)cn1.
What is the InChIKey of 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is YNCUSHGCPDJFAW-FITRJGIZSA-N. The full InChI is InChI=1S/C29H35F2N7O2/c1-4-37-16-21(15-32-37)27-19(2)28(38(35-27)22-8-6-5-7-9-22)34-29(39)33-26-18-36(12-13-40-3)17-23(26)20-10-11-24(30)25(31)14-20/h5-8,10-11,14-16,22-23,26H,4,9,12-13,17-18H2,1-3H3,(H2,33,34,39)/t22?,23-,26+/m0/s1.
What are the key properties of 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 551.64 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexa-2,4-dien-1-yl-3-(1-ethylpyrazol-4-yl)-4-methylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).