4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

C22H21Cl2FN6O2 — CID 134610705

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(Nc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C22H21Cl2FN6O2/c1-31-6-4-13(5-7-31)30-22-27-10-14(11-28-22)29-21(33)17-8-12(9-26-17)20(32)18-15(23)2-3-16(24)19(18)25/h2-3,8-11,13,26H,4-7H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyIPEZFIUCMKAVMQ-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.24
Rot. Bonds6

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610705) has the molecular formula C22H21Cl2FN6O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610705
Molecular FormulaC22H21Cl2FN6O2
Molecular Weight491.35 g/mol
Exact Mass490.11
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(Nc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C22H21Cl2FN6O2/c1-31-6-4-13(5-7-31)30-22-27-10-14(11-28-22)29-21(33)17-8-12(9-26-17)20(32)18-15(23)2-3-16(24)19(18)25/h2-3,8-11,13,26H,4-7H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyIPEZFIUCMKAVMQ-UHFFFAOYSA-N
XLogP4.24
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (CID 134610705) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is CN1CCC(Nc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is IPEZFIUCMKAVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O2/c1-31-6-4-13(5-7-31)30-22-27-10-14(11-28-22)29-21(33)17-8-12(9-26-17)20(32)18-15(23)2-3-16(24)19(18)25/h2-3,8-11,13,26H,4-7H2,1H3,(H,29,33)(H,27,28,30).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 491.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).