N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide

C27H29F4N5O3 — CID 143515257

IUPACN-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)c(C(F)(F)F)c1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H29F4N5O3/c1-15-22(26(39)36-9-5-17(6-10-36)35-7-3-2-4-8-35)23(27(29,30)31)20(33-15)13-19-18-11-16(28)12-21(32-14-37)24(18)34-25(19)38/h11-14,17,33H,2-10H2,1H3,(H,32,37)(H,34,38)/b19-13-
InChIKeyDHMFNPZIZPSJAV-UYRXBGFRSA-N
MW547.55 g/mol
LogP4.63
Rot. Bonds5

About N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide

N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide (PubChem CID 143515257) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide.

Molecular Properties

Compound NameN-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
PubChem CID143515257
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC NameN-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)c(C(F)(F)F)c1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H29F4N5O3/c1-15-22(26(39)36-9-5-17(6-10-36)35-7-3-2-4-8-35)23(27(29,30)31)20(33-15)13-19-18-11-16(28)12-21(32-14-37)24(18)34-25(19)38/h11-14,17,33H,2-10H2,1H3,(H,32,37)(H,34,38)/b19-13-
InChIKeyDHMFNPZIZPSJAV-UYRXBGFRSA-N
XLogP4.63
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?
The IUPAC name of N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide (CID 143515257) is N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide.
What is the SMILES notation for N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?
The canonical SMILES for N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide is Cc1[nH]c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)c(C(F)(F)F)c1C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?
The InChIKey is DHMFNPZIZPSJAV-UYRXBGFRSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-15-22(26(39)36-9-5-17(6-10-36)35-7-3-2-4-8-35)23(27(29,30)31)20(33-15)13-19-18-11-16(28)12-21(32-14-37)24(18)34-25(19)38/h11-14,17,33H,2-10H2,1H3,(H,32,37)(H,34,38)/b19-13-.
What are the key properties of N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?
N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide has a molecular weight of 547.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide is sourced from PubChem (CID 143515257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).