(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C20H28ClN5O2 — CID 86905597

IUPAC(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(CN2CCCN(C(=O)c3cnc(OC(C)C)c(Cl)c3)CC2)cn1
InChIInChI=1S/C20H28ClN5O2/c1-4-26-14-16(11-23-26)13-24-6-5-7-25(9-8-24)20(27)17-10-18(21)19(22-12-17)28-15(2)3/h10-12,14-15H,4-9,13H2,1-3H3
InChIKeyNWYYCTXBEPEEPI-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.09
Rot. Bonds6

About (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 86905597) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID86905597
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(CN2CCCN(C(=O)c3cnc(OC(C)C)c(Cl)c3)CC2)cn1
InChIInChI=1S/C20H28ClN5O2/c1-4-26-14-16(11-23-26)13-24-6-5-7-25(9-8-24)20(27)17-10-18(21)19(22-12-17)28-15(2)3/h10-12,14-15H,4-9,13H2,1-3H3
InChIKeyNWYYCTXBEPEEPI-UHFFFAOYSA-N
XLogP3.09
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-butan-2-yl-2-[4-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 55885110
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905577
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 46957495
[5-chloro-6-[(1-ethylpyrazol-4-yl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 138999240
6-cyclopropyl-4-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 127901437
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 75421699
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
[1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 55854581

Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 86905597) is (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CCn1cc(CN2CCCN(C(=O)c3cnc(OC(C)C)c(Cl)c3)CC2)cn1.
What is the InChIKey of (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NWYYCTXBEPEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O2/c1-4-26-14-16(11-23-26)13-24-6-5-7-25(9-8-24)20(27)17-10-18(21)19(22-12-17)28-15(2)3/h10-12,14-15H,4-9,13H2,1-3H3.
What are the key properties of (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 405.93 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86905597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).